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

C37H45ClN4O4 — CID 67389741

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67389741) has the molecular formula C37H45ClN4O4 and a molecular weight of 645.24 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67389741
• Molecular Formula: C37H45ClN4O4
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.31
• IUPAC Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNC(=O)C4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H45ClN4O4/c1-24(2)46-34-21-32-27(19-33(34)45-4)20-36(44)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)22-25-5-11-30(12-6-25)41-18-17-39-35(43)23-41/h7-10,13-16,19,21,24-25,30,37H,5-6,11-12,17-18,20,22-23H2,1-4H3,(H,39,43)/t25?,30?,37-/m0/s1
• InChIKey: BZZYIHQWCXHSMZ-MZCJAOCDSA-N
• XLogP: 6.24
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 67389741) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNC(=O)C4)CC3)cc1)C(=O)C2.

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

The InChIKey is BZZYIHQWCXHSMZ-MZCJAOCDSA-N. The full InChI is InChI=1S/C37H45ClN4O4/c1-24(2)46-34-21-32-27(19-33(34)45-4)20-36(44)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)22-25-5-11-30(12-6-25)41-18-17-39-35(43)23-41/h7-10,13-16,19,21,24-25,30,37H,5-6,11-12,17-18,20,22-23H2,1-4H3,(H,39,43)/t25?,30?,37-/m0/s1.

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 645.24 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67389741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).