3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C38H38N4O4 — CID 158805899

IUPAC3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)cc(C)n1
InChIInChI=1S/C38H38N4O4/c1-24-4-8-29(9-5-24)33-22-42(21-27-12-14-46-15-13-27)23-34(37(33)44)35(43)17-26-6-10-28(11-7-26)32-18-31(20-40-38(32)39)30-16-25(2)41-36(19-30)45-3/h4-11,16,18-20,22-23,27H,12-15,17,21H2,1-3H3,(H2,39,40)
InChIKeyIUBNQIDCQCZSEB-UHFFFAOYSA-N
MW614.75 g/mol
LogP6.70
Rot. Bonds9

About 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 158805899) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
PubChem CID158805899
Molecular FormulaC38H38N4O4
Molecular Weight614.75 g/mol
Exact Mass614.29
IUPAC Name3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCOc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)cc(C)n1
InChIInChI=1S/C38H38N4O4/c1-24-4-8-29(9-5-24)33-22-42(21-27-12-14-46-15-13-27)23-34(37(33)44)35(43)17-26-6-10-28(11-7-26)32-18-31(20-40-38(32)39)30-16-25(2)41-36(19-30)45-3/h4-11,16,18-20,22-23,27H,12-15,17,21H2,1-3H3,(H2,39,40)
InChIKeyIUBNQIDCQCZSEB-UHFFFAOYSA-N
XLogP6.70
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The IUPAC name of 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 158805899) is 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.
What is the SMILES notation for 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The canonical SMILES for 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)cc(C)n1.
What is the InChIKey of 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The InChIKey is IUBNQIDCQCZSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c1-24-4-8-29(9-5-24)33-22-42(21-27-12-14-46-15-13-27)23-34(37(33)44)35(43)17-26-6-10-28(11-7-26)32-18-31(20-40-38(32)39)30-16-25(2)41-36(19-30)45-3/h4-11,16,18-20,22-23,27H,12-15,17,21H2,1-3H3,(H2,39,40).
What are the key properties of 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 614.75 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-amino-5-(2-methoxy-6-methyl-4-pyridinyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 158805899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).