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

C25H29N5O — CID 146322248

IUPAC(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C25H29N5O/c1-16-9-12-21(13-10-16)30-18(3)26-27-24(30)19-11-14-22-23(15-19)29(20-7-5-6-8-20)17(2)25(31)28(22)4/h9-15,17,20H,5-8H2,1-4H3/t17-/m1/s1
InChIKeyDHRIDKDAONJZLF-QGZVFWFLSA-N
MW415.54 g/mol
LogP4.67
Rot. Bonds3

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

(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (PubChem CID 146322248) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
PubChem CID146322248
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C25H29N5O/c1-16-9-12-21(13-10-16)30-18(3)26-27-24(30)19-11-14-22-23(15-19)29(20-7-5-6-8-20)17(2)25(31)28(22)4/h9-15,17,20H,5-8H2,1-4H3/t17-/m1/s1
InChIKeyDHRIDKDAONJZLF-QGZVFWFLSA-N
XLogP4.67
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (CID 146322248) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(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-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
The InChIKey is DHRIDKDAONJZLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N5O/c1-16-9-12-21(13-10-16)30-18(3)26-27-24(30)19-11-14-22-23(15-19)29(20-7-5-6-8-20)17(2)25(31)28(22)4/h9-15,17,20H,5-8H2,1-4H3/t17-/m1/s1.
What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?
(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one has a molecular weight of 415.54 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).