2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

C32H38N4O2 — CID 91970511

About 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one

2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (PubChem CID 91970511) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
• PubChem CID: 91970511
• Molecular Formula: C32H38N4O2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.30
• IUPAC Name: 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one
• SMILES: COc1ccc(N2CCN(Cc3ccc(C4NC5CCNC(=O)C5CC4c4ccccc4)cc3)CC2)cc1
• InChI: InChI=1S/C32H38N4O2/c1-38-27-13-11-26(12-14-27)36-19-17-35(18-20-36)22-23-7-9-25(10-8-23)31-28(24-5-3-2-4-6-24)21-29-30(34-31)15-16-33-32(29)37/h2-14,28-31,34H,15-22H2,1H3,(H,33,37)
• InChIKey: YVXHRHJBKUZHTH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?

The IUPAC name of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one (CID 91970511) is 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is COc1ccc(N2CCN(Cc3ccc(C4NC5CCNC(=O)C5CC4c4ccccc4)cc3)CC2)cc1.

What is the InChIKey of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?

The InChIKey is YVXHRHJBKUZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2/c1-38-27-13-11-26(12-14-27)36-19-17-35(18-20-36)22-23-7-9-25(10-8-23)31-28(24-5-3-2-4-6-24)21-29-30(34-31)15-16-33-32(29)37/h2-14,28-31,34H,15-22H2,1H3,(H,33,37).

What are the key properties of 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one?

2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one has a molecular weight of 510.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-5-one is sourced from PubChem (CID 91970511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).