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

C32H41N7O2 — CID 146322272

IUPAC(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C(C)C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C32H41N7O2/c1-21(2)36-16-18-37(19-17-36)32(41)29-33-30(39(34-29)26-13-10-22(3)11-14-26)24-12-15-27-28(20-24)38(25-8-6-7-9-25)23(4)31(40)35(27)5/h10-15,20-21,23,25H,6-9,16-19H2,1-5H3/t23-/m1/s1
InChIKeyANSCAJONNBGMKJ-HSZRJFAPSA-N
MW555.73 g/mol
LogP4.52
Rot. Bonds5

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

(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (PubChem CID 146322272) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
PubChem CID146322272
Molecular FormulaC32H41N7O2
Molecular Weight555.73 g/mol
Exact Mass555.33
IUPAC Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN(C(C)C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C32H41N7O2/c1-21(2)36-16-18-37(19-17-36)32(41)29-33-30(39(34-29)26-13-10-22(3)11-14-26)24-12-15-27-28(20-24)38(25-8-6-7-9-25)23(4)31(40)35(27)5/h10-15,20-21,23,25H,6-9,16-19H2,1-5H3/t23-/m1/s1
InChIKeyANSCAJONNBGMKJ-HSZRJFAPSA-N
XLogP4.52
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.73
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-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-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (CID 146322272) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CCN(C(C)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-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The InChIKey is ANSCAJONNBGMKJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-21(2)36-16-18-37(19-17-36)32(41)29-33-30(39(34-29)26-13-10-22(3)11-14-26)24-12-15-27-28(20-24)38(25-8-6-7-9-25)23(4)31(40)35(27)5/h10-15,20-21,23,25H,6-9,16-19H2,1-5H3/t23-/m1/s1.
What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one has a molecular weight of 555.73 g/mol, XLogP of 4.52, 5 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-[2-(4-methylphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).