8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one

C29H32N4O2 — CID 66888161

About 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one

8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one (PubChem CID 66888161) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one
• PubChem CID: 66888161
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one
• SMILES: CC(C)CCOc1ccccc1Nc1nc(-c2cccc(N3CCCC3)c2)cc2cc[nH]c(=O)c12
• InChI: InChI=1S/C29H32N4O2/c1-20(2)13-17-35-26-11-4-3-10-24(26)31-28-27-22(12-14-30-29(27)34)19-25(32-28)21-8-7-9-23(18-21)33-15-5-6-16-33/h3-4,7-12,14,18-20H,5-6,13,15-17H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: BNCSYQYMPZHHRH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one?

The IUPAC name of 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one (CID 66888161) is 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one is CC(C)CCOc1ccccc1Nc1nc(-c2cccc(N3CCCC3)c2)cc2cc[nH]c(=O)c12.

What is the InChIKey of 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one?

The InChIKey is BNCSYQYMPZHHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(2)13-17-35-26-11-4-3-10-24(26)31-28-27-22(12-14-30-29(27)34)19-25(32-28)21-8-7-9-23(18-21)33-15-5-6-16-33/h3-4,7-12,14,18-20H,5-6,13,15-17H2,1-2H3,(H,30,34)(H,31,32).

What are the key properties of 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one?

8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one has a molecular weight of 468.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3-methylbutoxy)anilino]-6-(3-pyrrolidin-1-ylphenyl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66888161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).