N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide

C30H35N7O2 — CID 118223658

IUPACN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cncc(-n4cccc4)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C30H35N7O2/c1-22-10-8-12-26-28(22)37(24-11-4-5-17-36(21-24)27(38)13-9-14-34(2)3)30(32-26)33-29(39)23-18-25(20-31-19-23)35-15-6-7-16-35/h6-10,12-13,15-16,18-20,24H,4-5,11,14,17,21H2,1-3H3,(H,32,33,39)/b13-9+/t24-/m1/s1
InChIKeyJSZQMPWCKLNMSX-GPOLZQFCSA-N
MW525.66 g/mol
LogP4.45
Rot. Bonds7

About N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide (PubChem CID 118223658) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
PubChem CID118223658
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cncc(-n4cccc4)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C30H35N7O2/c1-22-10-8-12-26-28(22)37(24-11-4-5-17-36(21-24)27(38)13-9-14-34(2)3)30(32-26)33-29(39)23-18-25(20-31-19-23)35-15-6-7-16-35/h6-10,12-13,15-16,18-20,24H,4-5,11,14,17,21H2,1-3H3,(H,32,33,39)/b13-9+/t24-/m1/s1
InChIKeyJSZQMPWCKLNMSX-GPOLZQFCSA-N
XLogP4.45
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alosetron
CID 2099
Alosetron Hydrochloride
CID 60758
Nazartinib
CID 72703790
Bix 02565
CID 53246941
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(1H-indol-3-yl)-5-methyl-
CID 466843
2-(ethylureido)-N-methyl-5-(pyridine-3-yl)-1H-benzo[d]imidazole-7-carboxamide
CID 10427243
1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4-(pyridin-2-yl)-1H-benzo[d]imidazol-2-yl)-3-ethylurea
CID 24971306
N-[1-[(3R)-1-[(2E)-4-(Dimethylamino)-1-oxo-2-buten-1-yl]hexahydro-1H-azepin-3-yl]-7-methyl-1H-benzimidazol-2-yl]-2-methyl-4-pyridinecarboxamide
CID 72703989
4-Methyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10694900
N-(1-ethylbenzimidazol-2-yl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 53247439
1-methyl-2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190744
1-[(1-Benzoylpiperidin-4-Yl)methyl]-N-(Pyridin-3-Yl)-1h-Benzimidazole-5-Carboxamide
CID 72771099

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide (CID 118223658) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide is Cc1cccc2nc(NC(=O)c3cncc(-n4cccc4)c3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.
What is the InChIKey of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide?
The InChIKey is JSZQMPWCKLNMSX-GPOLZQFCSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-22-10-8-12-26-28(22)37(24-11-4-5-17-36(21-24)27(38)13-9-14-34(2)3)30(32-26)33-29(39)23-18-25(20-31-19-23)35-15-6-7-16-35/h6-10,12-13,15-16,18-20,24H,4-5,11,14,17,21H2,1-3H3,(H,32,33,39)/b13-9+/t24-/m1/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide?
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 118223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).