1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C38H47ClN4O4 — CID 140681943

About 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 140681943) has the molecular formula C38H47ClN4O4 and a molecular weight of 659.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 140681943
• Molecular Formula: C38H47ClN4O4
• Molecular Weight: 659.27 g/mol
• Exact Mass: 658.33
• IUPAC Name: 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(NC(C)C3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C38H47ClN4O4/c1-24(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-6-10-29(39)11-7-27)32-16-12-30(13-17-32)40-25(3)26-8-14-31(15-9-26)42-19-18-41(4)37(45)23-42/h6-7,10-13,16-17,20,22,24-26,31,38,40H,8-9,14-15,18-19,21,23H2,1-5H3
• InChIKey: TZRRDPXNEWENEQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.27
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 140681943) is 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(NC(C)C3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is TZRRDPXNEWENEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O4/c1-24(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-6-10-29(39)11-7-27)32-16-12-30(13-17-32)40-25(3)26-8-14-31(15-9-26)42-19-18-41(4)37(45)23-42/h6-7,10-13,16-17,20,22,24-26,31,38,40H,8-9,14-15,18-19,21,23H2,1-5H3.

What are the key properties of 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 659.27 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 140681943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).