(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

C29H39N5O4 — CID 155519897

IUPAC(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCC(C)(C)C1)[C@H](C)C(=O)N2C
InChIInChI=1S/C29H39N5O4/c1-18-27(36)32(4)23-8-9-25(31-26(23)34(18)20-10-13-29(2,3)17-20)30-22-7-6-19(16-24(22)38-5)28(37)33-14-11-21(35)12-15-33/h6-9,16,18,20-21,35H,10-15,17H2,1-5H3,(H,30,31)/t18-,20?/m1/s1
InChIKeyJCGPEZVAHLBGMA-QSVWIEALSA-N
MW521.66 g/mol
LogP4.18
Rot. Bonds5

About (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 155519897) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID155519897
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCOc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCC(C)(C)C1)[C@H](C)C(=O)N2C
InChIInChI=1S/C29H39N5O4/c1-18-27(36)32(4)23-8-9-25(31-26(23)34(18)20-10-13-29(2,3)17-20)30-22-7-6-19(16-24(22)38-5)28(37)33-14-11-21(35)12-15-33/h6-9,16,18,20-21,35H,10-15,17H2,1-5H3,(H,30,31)/t18-,20?/m1/s1
InChIKeyJCGPEZVAHLBGMA-QSVWIEALSA-N
XLogP4.18
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 155519897) is (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCC(C)(C)C1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is JCGPEZVAHLBGMA-QSVWIEALSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-18-27(36)32(4)23-8-9-25(31-26(23)34(18)20-10-13-29(2,3)17-20)30-22-7-6-19(16-24(22)38-5)28(37)33-14-11-21(35)12-15-33/h6-9,16,18,20-21,35H,10-15,17H2,1-5H3,(H,30,31)/t18-,20?/m1/s1.
What are the key properties of (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 521.66 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,3-dimethylcyclopentyl)-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 155519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).