3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C39H39N3O5 — CID 147745828

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

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 147745828) has the molecular formula C39H39N3O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 147745828
• Molecular Formula: C39H39N3O5
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.29
• IUPAC Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)cc1OC
• InChI: InChI=1S/C39H39N3O5/c1-25-4-8-29(9-5-25)33-23-42(22-27-14-16-47-17-15-27)24-34(38(33)44)35(43)18-26-6-10-28(11-7-26)32-19-31(21-41-39(32)40)30-12-13-36(45-2)37(20-30)46-3/h4-13,19-21,23-24,27H,14-18,22H2,1-3H3,(H2,40,41)
• InChIKey: HBGASRVOCIRMGM-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 147745828) is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)cc1OC.

What is the InChIKey of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is HBGASRVOCIRMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-25-4-8-29(9-5-25)33-23-42(22-27-14-16-47-17-15-27)24-34(38(33)44)35(43)18-26-6-10-28(11-7-26)32-19-31(21-41-39(32)40)30-12-13-36(45-2)37(20-30)46-3/h4-13,19-21,23-24,27H,14-18,22H2,1-3H3,(H2,40,41).

What are the key properties of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 629.76 g/mol, XLogP of 7.00, 10 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-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 147745828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).