(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C26H23N3O3 — CID 90359659

IUPAC(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C
InChIInChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyHVNBGFPNWQKNLZ-QHCPKHFHSA-N
MW425.49 g/mol
LogP3.64
Rot. Bonds4

About (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 90359659) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID90359659
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCOc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C
InChIInChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyHVNBGFPNWQKNLZ-QHCPKHFHSA-N
XLogP3.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
1-(5-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 1769607
2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
CID 134823957
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
N-(2-aminoethyl)-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 137648286
2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155510829

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 90359659) is (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4c3C=CC4)cc1)C(=O)N2C.
What is the InChIKey of (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is HVNBGFPNWQKNLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-29-24-11-10-18(32-2)15-21(24)25(30)28-23(26(29)31)14-16-6-8-17(9-7-16)19-12-13-27-22-5-3-4-20(19)22/h3-4,6-13,15,23H,5,14H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
(3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 425.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(7H-cyclopenta[b]pyridin-4-yl)phenyl]methyl]-7-methoxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 90359659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).