1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine

C34H44ClN3O3 — CID 156860738

About 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine

1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine (PubChem CID 156860738) has the molecular formula C34H44ClN3O3 and a molecular weight of 578.20 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine
• PubChem CID: 156860738
• Molecular Formula: C34H44ClN3O3
• Molecular Weight: 578.20 g/mol
• Exact Mass: 577.31
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine
• SMILES: CNC1CCCCC1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
• InChI: InChI=1S/C27H29ClN2O3.C7H15N/c1-17(2)33-25-16-23-19(14-24(25)32-5)15-26(31)30(22-12-10-21(11-13-22)29(3)4)27(23)18-6-8-20(28)9-7-18;1-8-7-5-3-2-4-6-7/h6-14,16-17,27H,15H2,1-5H3;7-8H,2-6H2,1H3
• InChIKey: QMSOTMJYQSJNNW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.20
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine (CID 156860738) is 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine is CNC1CCCCC1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine?

The InChIKey is QMSOTMJYQSJNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3.C7H15N/c1-17(2)33-25-16-23-19(14-24(25)32-5)15-26(31)30(22-12-10-21(11-13-22)29(3)4)27(23)18-6-8-20(28)9-7-18;1-8-7-5-3-2-4-6-7/h6-14,16-17,27H,15H2,1-5H3;7-8H,2-6H2,1H3.

What are the key properties of 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine?

1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine has a molecular weight of 578.20 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-methylcyclohexanamine is sourced from PubChem (CID 156860738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).