(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide

C30H32N6O2 — CID 142333242

IUPAC(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
SMILESC[C@@H]1N=C(C(=O)Nc2ccc(C(=O)NC3CCCC3)nc2)c2cc(-c3cncc(CN4CCC4)c3)ccc21
InChIInChI=1S/C30H32N6O2/c1-19-25-9-7-21(22-13-20(15-31-16-22)18-36-11-4-12-36)14-26(25)28(33-19)30(38)35-24-8-10-27(32-17-24)29(37)34-23-5-2-3-6-23/h7-10,13-17,19,23H,2-6,11-12,18H2,1H3,(H,34,37)(H,35,38)/t19-/m0/s1
InChIKeyDVQBDZPHEVQWGY-IBGZPJMESA-N
MW508.63 g/mol
LogP4.52
Rot. Bonds7

About (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide

(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide (PubChem CID 142333242) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
PubChem CID142333242
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide
SMILESC[C@@H]1N=C(C(=O)Nc2ccc(C(=O)NC3CCCC3)nc2)c2cc(-c3cncc(CN4CCC4)c3)ccc21
InChIInChI=1S/C30H32N6O2/c1-19-25-9-7-21(22-13-20(15-31-16-22)18-36-11-4-12-36)14-26(25)28(33-19)30(38)35-24-8-10-27(32-17-24)29(37)34-23-5-2-3-6-23/h7-10,13-17,19,23H,2-6,11-12,18H2,1H3,(H,34,37)(H,35,38)/t19-/m0/s1
InChIKeyDVQBDZPHEVQWGY-IBGZPJMESA-N
XLogP4.52
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-8-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 144555326
7-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-3,4-dihydroisoquinoline-1-carboxamide
CID 134460546
N-[5-[(dimethylamino)methyl]-3-pyridinyl]-3,4-dimethyl-7-[5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 123509649
N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450784
N-[6-[(dimethylamino)methyl]-3-pyridinyl]-8-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123622589
N-(6-oxo-1H-pyridin-3-yl)-7-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 134460540
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-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 144928929
5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 118382472

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide?
The IUPAC name of (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide (CID 142333242) is (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide.
What is the SMILES notation for (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide?
The canonical SMILES for (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide is C[C@@H]1N=C(C(=O)Nc2ccc(C(=O)NC3CCCC3)nc2)c2cc(-c3cncc(CN4CCC4)c3)ccc21.
What is the InChIKey of (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide?
The InChIKey is DVQBDZPHEVQWGY-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32N6O2/c1-19-25-9-7-21(22-13-20(15-31-16-22)18-36-11-4-12-36)14-26(25)28(33-19)30(38)35-24-8-10-27(32-17-24)29(37)34-23-5-2-3-6-23/h7-10,13-17,19,23H,2-6,11-12,18H2,1H3,(H,34,37)(H,35,38)/t19-/m0/s1.
What are the key properties of (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide?
(3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide has a molecular weight of 508.63 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-3-methyl-3H-isoindole-1-carboxamide is sourced from PubChem (CID 142333242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).