13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C31H32ClN3O4 — CID 15995324

About 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15995324) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

• Compound Name: 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• PubChem CID: 15995324
• Molecular Formula: C31H32ClN3O4
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.21
• IUPAC Name: 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
• SMILES: COc1cc2c(cc1OC)C(C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)C1c3ccccc3CCN1C2=O
• InChI: InChI=1S/C31H32ClN3O4/c1-19-8-9-21(32)16-25(19)33-12-14-34(15-13-33)31(37)28-23-17-26(38-2)27(39-3)18-24(23)30(36)35-11-10-20-6-4-5-7-22(20)29(28)35/h4-9,16-18,28-29H,10-15H2,1-3H3
• InChIKey: AUDKPDJCBSZNTD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The IUPAC name of 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15995324) is 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

What is the SMILES notation for 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The canonical SMILES for 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is COc1cc2c(cc1OC)C(C(=O)N1CCN(c3cc(Cl)ccc3C)CC1)C1c3ccccc3CCN1C2=O.

What is the InChIKey of 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

The InChIKey is AUDKPDJCBSZNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-19-8-9-21(32)16-25(19)33-12-14-34(15-13-33)31(37)28-23-17-26(38-2)27(39-3)18-24(23)30(36)35-11-10-20-6-4-5-7-22(20)29(28)35/h4-9,16-18,28-29H,10-15H2,1-3H3.

What are the key properties of 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?

13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 546.07 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).