(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

C31H39N7O2 — CID 146322280

IUPAC(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H39N7O2/c1-21-10-13-25(14-11-21)38-29(32-28(33-38)31(40)36-17-7-16-34(3)18-19-36)23-12-15-26-27(20-23)37(24-8-5-6-9-24)22(2)30(39)35(26)4/h10-15,20,22,24H,5-9,16-19H2,1-4H3/t22-/m1/s1
InChIKeyMNCUZCCSCWZQHW-JOCHJYFZSA-N
MW541.70 g/mol
LogP4.13
Rot. Bonds4

About (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (PubChem CID 146322280) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
PubChem CID146322280
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H39N7O2/c1-21-10-13-25(14-11-21)38-29(32-28(33-38)31(40)36-17-7-16-34(3)18-19-36)23-12-15-26-27(20-23)37(24-8-5-6-9-24)22(2)30(39)35(26)4/h10-15,20,22,24H,5-9,16-19H2,1-4H3/t22-/m1/s1
InChIKeyMNCUZCCSCWZQHW-JOCHJYFZSA-N
XLogP4.13
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-cyclopentyl-6-[2-(2,4-dimethylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 145945981
(3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322224
(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322226
tert-butyl N-[(7S)-5-[5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 146322227
(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322229
(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322248
4-cyclopropyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322251
(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322264
4-cyclopropyl-1,3-dimethyl-6-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322265
(3R)-4-cyclopentyl-6-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322268
(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322269
(3R)-4-cyclopentyl-6-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322270

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (CID 146322280) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The InChIKey is MNCUZCCSCWZQHW-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-10-13-25(14-11-21)38-29(32-28(33-38)31(40)36-17-7-16-34(3)18-19-36)23-12-15-26-27(20-23)37(24-8-5-6-9-24)22(2)30(39)35(26)4/h10-15,20,22,24H,5-9,16-19H2,1-4H3/t22-/m1/s1.
What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one has a molecular weight of 541.70 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).