(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one

C30H39N5O4 — CID 155539582

IUPAC(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC=CCCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21
InChIInChI=1S/C30H39N5O4/c1-4-5-16-34-25-12-13-27(32-28(25)35(20(2)29(34)37)22-8-6-7-9-22)31-24-11-10-21(19-26(24)39-3)30(38)33-17-14-23(36)15-18-33/h4,10-13,19-20,22-23,36H,1,5-9,14-18H2,2-3H3,(H,31,32)/t20-/m1/s1
InChIKeyYOMOCJAVBIHVID-HXUWFJFHSA-N
MW533.67 g/mol
LogP4.49
Rot. Bonds8

About (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 155539582) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID155539582
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one
SMILESC=CCCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21
InChIInChI=1S/C30H39N5O4/c1-4-5-16-34-25-12-13-27(32-28(25)35(20(2)29(34)37)22-8-6-7-9-22)31-24-11-10-21(19-26(24)39-3)30(38)33-17-14-23(36)15-18-33/h4,10-13,19-20,22-23,36H,1,5-9,14-18H2,2-3H3,(H,31,32)/t20-/m1/s1
InChIKeyYOMOCJAVBIHVID-HXUWFJFHSA-N
XLogP4.49
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one (CID 155539582) is (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one is C=CCCN1C(=O)[C@@H](C)N(C2CCCC2)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3OC)ccc21.
What is the InChIKey of (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is YOMOCJAVBIHVID-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-4-5-16-34-25-12-13-27(32-28(25)35(20(2)29(34)37)22-8-6-7-9-22)31-24-11-10-21(19-26(24)39-3)30(38)33-17-14-23(36)15-18-33/h4,10-13,19-20,22-23,36H,1,5-9,14-18H2,2-3H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one?
(3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 533.67 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-but-3-enyl-4-cyclopentyl-6-[4-(4-hydroxypiperidine-1-carbonyl)-2-methoxyanilino]-3-methyl-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 155539582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).