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

C29H33N5O4 — CID 155534118

IUPAC(3R)-4-benzyl-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(Cc1ccccc1)[C@H](C)C(=O)N2C
InChIInChI=1S/C29H33N5O4/c1-19-28(36)32(2)24-11-12-26(31-27(24)34(19)18-20-7-5-4-6-8-20)30-23-10-9-21(17-25(23)38-3)29(37)33-15-13-22(35)14-16-33/h4-12,17,19,22,35H,13-16,18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyZKBQMZPFWKZUJV-LJQANCHMSA-N
MW515.61 g/mol
LogP3.80
Rot. Bonds6

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

(3R)-4-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 155534118) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3R)-4-benzyl-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-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID155534118
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name(3R)-4-benzyl-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(Cc1ccccc1)[C@H](C)C(=O)N2C
InChIInChI=1S/C29H33N5O4/c1-19-28(36)32(2)24-11-12-26(31-27(24)34(19)18-20-7-5-4-6-8-20)30-23-10-9-21(17-25(23)38-3)29(37)33-15-13-22(35)14-16-33/h4-12,17,19,22,35H,13-16,18H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyZKBQMZPFWKZUJV-LJQANCHMSA-N
XLogP3.80
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-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-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 155534118) is (3R)-4-benzyl-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-benzyl-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-benzyl-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(Cc1ccccc1)[C@H](C)C(=O)N2C.
What is the InChIKey of (3R)-4-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is ZKBQMZPFWKZUJV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-19-28(36)32(2)24-11-12-26(31-27(24)34(19)18-20-7-5-4-6-8-20)30-23-10-9-21(17-25(23)38-3)29(37)33-15-13-22(35)14-16-33/h4-12,17,19,22,35H,13-16,18H2,1-3H3,(H,30,31)/t19-/m1/s1.
What are the key properties of (3R)-4-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-4-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 515.61 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 155534118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).