2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide

C29H32N8O3 — CID 67079913

About 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide

2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 67079913) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 67079913
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide
• SMILES: CNC(=O)c1c(N)n(CCN2CCCC2)c2nc(-c3ccc(NC(=O)NCc4cccnc4)cc3)ccc2c1=O
• InChI: InChI=1S/C29H32N8O3/c1-31-28(39)24-25(38)22-10-11-23(35-27(22)37(26(24)30)16-15-36-13-2-3-14-36)20-6-8-21(9-7-20)34-29(40)33-18-19-5-4-12-32-17-19/h4-12,17H,2-3,13-16,18,30H2,1H3,(H,31,39)(H2,33,34,40)
• InChIKey: QERDKGVGHAOHHW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 147.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide (CID 67079913) is 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide is CNC(=O)c1c(N)n(CCN2CCCC2)c2nc(-c3ccc(NC(=O)NCc4cccnc4)cc3)ccc2c1=O.

What is the InChIKey of 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is QERDKGVGHAOHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-31-28(39)24-25(38)22-10-11-23(35-27(22)37(26(24)30)16-15-36-13-2-3-14-36)20-6-8-21(9-7-20)34-29(40)33-18-19-5-4-12-32-17-19/h4-12,17H,2-3,13-16,18,30H2,1H3,(H,31,39)(H2,33,34,40).

What are the key properties of 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide?

2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 540.63 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-methyl-4-oxo-7-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 67079913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).