7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one

C32H35ClN2O4 — CID 67390104

About 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 67390104) has the molecular formula C32H35ClN2O4 and a molecular weight of 547.10 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67390104
• Molecular Formula: C32H35ClN2O4
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.23
• IUPAC Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCCCC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C32H35ClN2O4/c1-4-21(2)39-29-20-27-24(18-28(29)38-3)19-30(36)35(31(27)22-8-12-25(33)13-9-22)26-14-10-23(11-15-26)32(37)34-16-6-5-7-17-34/h8-15,18,20-21,31H,4-7,16-17,19H2,1-3H3
• InChIKey: LBOWNFDUJCWXEG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 67390104) is 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCCCC3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is LBOWNFDUJCWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O4/c1-4-21(2)39-29-20-27-24(18-28(29)38-3)19-30(36)35(31(27)22-8-12-25(33)13-9-22)26-14-10-23(11-15-26)32(37)34-16-6-5-7-17-34/h8-15,18,20-21,31H,4-7,16-17,19H2,1-3H3.

What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 547.10 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(piperidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).