1-Methylpyrrolo[2,3-b]pyridine-3-carboxylic Acid N-Phenyl Homopiperazine Amide - CAS 1246819-28-2

Catalog:	BB076063
Product Name:	1-Methylpyrrolo[2,3-b]pyridine-3-carboxylic Acid N-Phenyl Homopiperazine Amide
CAS:	1246819-28-2
Synonyms:	(Hexahydro-4-phenyl-1H-1,4-diazepin-1-yl)(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

Technical Data

IUPAC Name:	1-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid4-phenyl-1,4-diazepane-1-carboxamide
Description:	A N-heteroaryl substituted homopiperazine as buildings blocks for potential new pharmacological entities.
Molecular Weight:	334.41
Molecular Formula:	C20H22N4O
Canonical SMILES:	CN1C=C(C2=C1N=CC=C2)C(=O)O.C1CN(CCN(C1)C(=O)N)C2=CC=CC=C2
InChI:	InChI=1S/C12H17N3O.C9H8N2O2/c13-12(16)15-8-4-7-14(9-10-15)11-5-2-1-3-6-111-11-5-7(9(12)13)6-3-2-4-10-8(6)11/h1-3,5-6H,4,7-10H2,(H2,13,16)2-5H,1H3,(H,12,13)
InChI Key:	CJAQTARYSLHCIE-UHFFFAOYSA-N

Complexity:	458
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	395.19573968
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	395.19573968
Rotatable Bond Count:	2
Topological Polar Surface Area:	105Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0