N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C32H31N7O2 — CID 66991020

About N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide

N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 66991020) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 66991020
• Molecular Formula: C32H31N7O2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• SMILES: CN(C)Cc1ccc(NN2C=Cc3cc(C#CCNC(=O)c4cccn(Cc5cccnc5)c4=O)ncc3C2)cc1
• InChI: InChI=1S/C32H31N7O2/c1-37(2)21-24-9-11-28(12-10-24)36-39-17-13-26-18-29(35-20-27(26)23-39)7-4-15-34-31(40)30-8-5-16-38(32(30)41)22-25-6-3-14-33-19-25/h3,5-6,8-14,16-20,36H,15,21-23H2,1-2H3,(H,34,40)
• InChIKey: BAIYXROSANQIEU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 66991020) is N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide is CN(C)Cc1ccc(NN2C=Cc3cc(C#CCNC(=O)c4cccn(Cc5cccnc5)c4=O)ncc3C2)cc1.

What is the InChIKey of N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The InChIKey is BAIYXROSANQIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-37(2)21-24-9-11-28(12-10-24)36-39-17-13-26-18-29(35-20-27(26)23-39)7-4-15-34-31(40)30-8-5-16-38(32(30)41)22-25-6-3-14-33-19-25/h3,5-6,8-14,16-20,36H,15,21-23H2,1-2H3,(H,34,40).

What are the key properties of N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[4-[(dimethylamino)methyl]anilino]-8H-2,7-naphthyridin-3-yl]prop-2-ynyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 66991020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).