N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C31H32N6O3 — CID 144555326

IUPACN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESO=C(Nc1ccc(C(=O)NC2CCCC2)nc1)C1=NCCCc2ccc(-c3cncc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C31H32N6O3/c38-29(20-8-9-20)37-25-14-22(16-32-17-25)21-10-7-19-4-3-13-33-28(26(19)15-21)31(40)36-24-11-12-27(34-18-24)30(39)35-23-5-1-2-6-23/h7,10-12,14-18,20,23H,1-6,8-9,13H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyFJNLJINRVGRNNH-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.54
Rot. Bonds7

About N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide

N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 144555326) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
PubChem CID144555326
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC NameN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
SMILESO=C(Nc1ccc(C(=O)NC2CCCC2)nc1)C1=NCCCc2ccc(-c3cncc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C31H32N6O3/c38-29(20-8-9-20)37-25-14-22(16-32-17-25)21-10-7-19-4-3-13-33-28(26(19)15-21)31(40)36-24-11-12-27(34-18-24)30(39)35-23-5-1-2-6-23/h7,10-12,14-18,20,23H,1-6,8-9,13H2,(H,35,39)(H,36,40)(H,37,38)
InChIKeyFJNLJINRVGRNNH-UHFFFAOYSA-N
XLogP4.54
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546
8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123745278
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123622589
(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
CID 142333242
N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-8-(5-piperidin-1-yl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555379
N-[6-(2-cyclopentylacetyl)-3-pyridinyl]-5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 148813338
N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 134460540
N-(2-aminopyrimidin-5-yl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 142333803
N-(5-fluoro-3-pyridinyl)-8-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123732791
N-[5-[1-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-4,5-dihydro-3H-2-benzazepin-8-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 129126559
N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451092
5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
CID 166774319

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The IUPAC name of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 144555326) is N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide.
What is the SMILES notation for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The canonical SMILES for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is O=C(Nc1ccc(C(=O)NC2CCCC2)nc1)C1=NCCCc2ccc(-c3cncc(NC(=O)C4CC4)c3)cc21.
What is the InChIKey of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
The InChIKey is FJNLJINRVGRNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c38-29(20-8-9-20)37-25-14-22(16-32-17-25)21-10-7-19-4-3-13-33-28(26(19)15-21)31(40)36-24-11-12-27(34-18-24)30(39)35-23-5-1-2-6-23/h7,10-12,14-18,20,23H,1-6,8-9,13H2,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide?
N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 144555326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).