(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

C26H30N4O2 — CID 146322306

IUPAC(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)C(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C26H30N4O2/c1-16-8-11-20(12-9-16)30-25(27-23(15-31)28-30)19-10-13-22-21(14-19)24(18-6-4-5-7-18)17(2)26(32)29(22)3/h8-14,17-18,24,31H,4-7,15H2,1-3H3/t17-,24?/m0/s1
InChIKeyVUAUWPAOCGSWPG-KEJDIYNNSA-N
MW430.55 g/mol
LogP4.62
Rot. Bonds4

About (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (PubChem CID 146322306) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
PubChem CID146322306
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)C(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C26H30N4O2/c1-16-8-11-20(12-9-16)30-25(27-23(15-31)28-30)19-10-13-22-21(14-19)24(18-6-4-5-7-18)17(2)26(32)29(22)3/h8-14,17-18,24,31H,4-7,15H2,1-3H3/t17-,24?/m0/s1
InChIKeyVUAUWPAOCGSWPG-KEJDIYNNSA-N
XLogP4.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The IUPAC name of (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (CID 146322306) is (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is Cc1ccc(-n2nc(CO)nc2-c2ccc3c(c2)C(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The InChIKey is VUAUWPAOCGSWPG-KEJDIYNNSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-16-8-11-20(12-9-16)30-25(27-23(15-31)28-30)19-10-13-22-21(14-19)24(18-6-4-5-7-18)17(2)26(32)29(22)3/h8-14,17-18,24,31H,4-7,15H2,1-3H3/t17-,24?/m0/s1.
What are the key properties of (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?
(3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one has a molecular weight of 430.55 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclopentyl-6-[5-(hydroxymethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 146322306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).