2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide

C36H45ClN4O4 — CID 58437749

About 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide

2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide (PubChem CID 58437749) has the molecular formula C36H45ClN4O4 and a molecular weight of 633.23 g/mol. Its IUPAC name is 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide
• PubChem CID: 58437749
• Molecular Formula: C36H45ClN4O4
• Molecular Weight: 633.23 g/mol
• Exact Mass: 632.31
• IUPAC Name: 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide
• SMILES: CNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C36H45ClN4O4/c1-23(2)45-33-20-31-26(18-32(33)44-5)19-35(43)41(36(31)25-8-10-27(37)11-9-25)30-16-14-29(15-17-30)40(4)22-24-6-12-28(13-7-24)39-21-34(42)38-3/h8-11,14-18,20,23-24,28,36,39H,6-7,12-13,19,21-22H2,1-5H3,(H,38,42)/t24?,28?,36-/m0/s1
• InChIKey: SFVATPQLYQXRJB-ZUWXBNTRSA-N
• XLogP: 6.15
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.23
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide?

The IUPAC name of 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide (CID 58437749) is 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide.

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

The canonical SMILES for 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide is CNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is SFVATPQLYQXRJB-ZUWXBNTRSA-N. The full InChI is InChI=1S/C36H45ClN4O4/c1-23(2)45-33-20-31-26(18-32(33)44-5)19-35(43)41(36(31)25-8-10-27(37)11-9-25)30-16-14-29(15-17-30)40(4)22-24-6-12-28(13-7-24)39-21-34(42)38-3/h8-11,14-18,20,23-24,28,36,39H,6-7,12-13,19,21-22H2,1-5H3,(H,38,42)/t24?,28?,36-/m0/s1.

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

2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide has a molecular weight of 633.23 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide is sourced from PubChem (CID 58437749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).