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

C39H49ClN4O4 — CID 58438081

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

(1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438081) has the molecular formula C39H49ClN4O4 and a molecular weight of 673.30 g/mol. Its IUPAC name is (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58438081
• Molecular Formula: C39H49ClN4O4
• Molecular Weight: 673.30 g/mol
• Exact Mass: 672.34
• IUPAC Name: (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C39H49ClN4O4/c1-26(2)48-37-24-35-30(22-36(37)47-5)23-38(46)44(39(35)29-8-10-31(40)11-9-29)34-16-14-32(15-17-34)41(4)25-28-6-12-33(13-7-28)43-20-18-42(19-21-43)27(3)45/h8-11,14-17,22,24,26,28,33,39H,6-7,12-13,18-21,23,25H2,1-5H3/t28?,33?,39-/m0/s1
• InChIKey: APSUZVQSZZIWSY-PMHWAQHVSA-N
• XLogP: 6.97
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.30
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438081) is (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2.

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

The InChIKey is APSUZVQSZZIWSY-PMHWAQHVSA-N. The full InChI is InChI=1S/C39H49ClN4O4/c1-26(2)48-37-24-35-30(22-36(37)47-5)23-38(46)44(39(35)29-8-10-31(40)11-9-29)34-16-14-32(15-17-34)41(4)25-28-6-12-33(13-7-28)43-20-18-42(19-21-43)27(3)45/h8-11,14-17,22,24,26,28,33,39H,6-7,12-13,18-21,23,25H2,1-5H3/t28?,33?,39-/m0/s1.

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

(1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 673.30 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).