(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

C31H39N7O2 — CID 146322270

IUPAC(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
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H39N7O2/c1-19-10-13-25(14-11-19)38-29(33-28(34-38)31(40)36-17-20(2)32-21(3)18-36)23-12-15-26-27(16-23)37(24-8-6-7-9-24)22(4)30(39)35(26)5/h10-16,20-22,24,32H,6-9,17-18H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyRCVYHIHRLZXFNV-BHIFYINESA-N
MW541.70 g/mol
LogP4.18
Rot. Bonds4

About (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

(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 (PubChem CID 146322270) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146322270
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name(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
SMILESCc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C31H39N7O2/c1-19-10-13-25(14-11-19)38-29(33-28(34-38)31(40)36-17-20(2)32-21(3)18-36)23-12-15-26-27(16-23)37(24-8-6-7-9-24)22(4)30(39)35(26)5/h10-16,20-22,24,32H,6-9,17-18H2,1-5H3/t20-,21+,22-/m1/s1
InChIKeyRCVYHIHRLZXFNV-BHIFYINESA-N
XLogP4.18
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (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?
The InChIKey is RCVYHIHRLZXFNV-BHIFYINESA-N. The full InChI is InChI=1S/C31H39N7O2/c1-19-10-13-25(14-11-19)38-29(33-28(34-38)31(40)36-17-20(2)32-21(3)18-36)23-12-15-26-27(16-23)37(24-8-6-7-9-24)22(4)30(39)35(26)5/h10-16,20-22,24,32H,6-9,17-18H2,1-5H3/t20-,21+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.70 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146322270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).