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

C38H49ClN4O4 — CID 159852837

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen (PubChem CID 159852837) has the molecular formula C38H49ClN4O4 and a molecular weight of 661.29 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen
• PubChem CID: 159852837
• Molecular Formula: C38H49ClN4O4
• Molecular Weight: 661.29 g/mol
• Exact Mass: 660.34
• IUPAC Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCCNC(=O)C4)CC3)cc1)C(=O)C2.[H][H]
• InChI: InChI=1S/C38H47ClN4O4.H2/c1-25(2)47-35-22-33-28(20-34(35)46-4)21-37(45)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(3)23-26-6-12-31(13-7-26)42-19-5-18-40-36(44)24-42;/h8-11,14-17,20,22,25-26,31,38H,5-7,12-13,18-19,21,23-24H2,1-4H3,(H,40,44);1H/t26?,31?,38-;/m0./s1
• InChIKey: NQDSMRDZOKXOAH-GHVGLMRRSA-N
• XLogP: 6.88
• 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	661.29
LogP ≤ 5	6.88
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-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen?

The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen (CID 159852837) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCCNC(=O)C4)CC3)cc1)C(=O)C2.[H][H].

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

The InChIKey is NQDSMRDZOKXOAH-GHVGLMRRSA-N. The full InChI is InChI=1S/C38H47ClN4O4.H2/c1-25(2)47-35-22-33-28(20-34(35)46-4)21-37(45)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(3)23-26-6-12-31(13-7-26)42-19-5-18-40-36(44)24-42;/h8-11,14-17,20,22,25-26,31,38H,5-7,12-13,18-19,21,23-24H2,1-4H3,(H,40,44);1H/t26?,31?,38-;/m0./s1.

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen has a molecular weight of 661.29 g/mol, XLogP of 6.88, 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-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen is sourced from PubChem (CID 159852837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).