3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one

C32H27N7O — CID 11663661

About 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 11663661) has the molecular formula C32H27N7O and a molecular weight of 525.62 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• PubChem CID: 11663661
• Molecular Formula: C32H27N7O
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
• SMILES: O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C32H27N7O/c40-32-26-18-25(22-6-2-1-3-7-22)29(35-27(26)13-16-34-32)23-11-9-21(10-12-23)19-39-17-14-24(20-39)30-36-31(38-37-30)28-8-4-5-15-33-28/h1-13,15-16,18,24H,14,17,19-20H2,(H,34,40)(H,36,37,38)
• InChIKey: YLFNSPNJOKNGLN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The IUPAC name of 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one (CID 11663661) is 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

The InChIKey is YLFNSPNJOKNGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O/c40-32-26-18-25(22-6-2-1-3-7-22)29(35-27(26)13-16-34-32)23-11-9-21(10-12-23)19-39-17-14-24(20-39)30-36-31(38-37-30)28-8-4-5-15-33-28/h1-13,15-16,18,24H,14,17,19-20H2,(H,34,40)(H,36,37,38).

What are the key properties of 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one?

3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 525.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).