N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C37H35BrN4O5 — CID 129110706

About N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129110706) has the molecular formula C37H35BrN4O5 and a molecular weight of 695.61 g/mol. Its IUPAC name is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 129110706
• Molecular Formula: C37H35BrN4O5
• Molecular Weight: 695.61 g/mol
• Exact Mass: 694.18
• IUPAC Name: N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(Br)cc5)c4=O)cc3)c2)cc1OC
• InChI: InChI=1S/C37H35BrN4O5/c1-45-33-12-7-26(18-34(33)46-2)27-17-30(36(39)40-19-27)24-5-10-29(11-6-24)41-37(44)32-22-42(20-23-13-15-47-16-14-23)21-31(35(32)43)25-3-8-28(38)9-4-25/h3-12,17-19,21-23H,13-16,20H2,1-2H3,(H2,39,40)(H,41,44)
• InChIKey: YLKPPBUPVVBPDB-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129110706) is N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1ccc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(Br)cc5)c4=O)cc3)c2)cc1OC.

What is the InChIKey of N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is YLKPPBUPVVBPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BrN4O5/c1-45-33-12-7-26(18-34(33)46-2)27-17-30(36(39)40-19-27)24-5-10-29(11-6-24)41-37(44)32-22-42(20-23-13-15-47-16-14-23)21-31(35(32)43)25-3-8-28(38)9-4-25/h3-12,17-19,21-23H,13-16,20H2,1-2H3,(H2,39,40)(H,41,44).

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

N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 695.61 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-5-(4-bromophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129110706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).