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

C38H36BrN3O5 — CID 157265802

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

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 157265802) has the molecular formula C38H36BrN3O5 and a molecular weight of 694.63 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-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-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 157265802
• Molecular Formula: C38H36BrN3O5
• Molecular Weight: 694.63 g/mol
• Exact Mass: 693.18
• IUPAC Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(Br)cc5)c4=O)cc3)c2)cc1OC
• InChI: InChI=1S/C38H36BrN3O5/c1-45-35-12-9-28(19-36(35)46-2)29-18-31(38(40)41-20-29)26-5-3-24(4-6-26)17-34(43)33-23-42(21-25-13-15-47-16-14-25)22-32(37(33)44)27-7-10-30(39)11-8-27/h3-12,18-20,22-23,25H,13-17,21H2,1-2H3,(H2,40,41)
• InChIKey: NZAIOHLLYPFEOP-UHFFFAOYSA-N
• XLogP: 7.46
• 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	694.63
LogP ≤ 5	7.46
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-bromophenyl)-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-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 157265802) is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(Br)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-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is NZAIOHLLYPFEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BrN3O5/c1-45-35-12-9-28(19-36(35)46-2)29-18-31(38(40)41-20-29)26-5-3-24(4-6-26)17-34(43)33-23-42(21-25-13-15-47-16-14-25)22-32(37(33)44)27-7-10-30(39)11-8-27/h3-12,18-20,22-23,25H,13-17,21H2,1-2H3,(H2,40,41).

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

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 694.63 g/mol, XLogP of 7.46, 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-bromophenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 157265802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).