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]acetamide

C35H43ClN4O4 — CID 58437832

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]acetamide

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]acetamide (PubChem CID 58437832) has the molecular formula C35H43ClN4O4 and a molecular weight of 619.21 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]acetamide.

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]acetamide
• PubChem CID: 58437832
• Molecular Formula: C35H43ClN4O4
• Molecular Weight: 619.21 g/mol
• Exact Mass: 618.30
• 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]acetamide
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(N)=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C35H43ClN4O4/c1-22(2)44-32-19-30-25(17-31(32)43-4)18-34(42)40(35(30)24-7-9-26(36)10-8-24)29-15-13-28(14-16-29)39(3)21-23-5-11-27(12-6-23)38-20-33(37)41/h7-10,13-17,19,22-23,27,35,38H,5-6,11-12,18,20-21H2,1-4H3,(H2,37,41)/t23?,27?,35-/m0/s1
• InChIKey: GUZBXPQOMJNJRK-MWUZGLSMSA-N
• XLogP: 5.88
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.21
LogP ≤ 5	5.88
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]acetamide?

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]acetamide (CID 58437832) 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]acetamide.

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]acetamide?

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]acetamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(N)=O)CC3)cc1)C(=O)C2.

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]acetamide?

The InChIKey is GUZBXPQOMJNJRK-MWUZGLSMSA-N. The full InChI is InChI=1S/C35H43ClN4O4/c1-22(2)44-32-19-30-25(17-31(32)43-4)18-34(42)40(35(30)24-7-9-26(36)10-8-24)29-15-13-28(14-16-29)39(3)21-23-5-11-27(12-6-23)38-20-33(37)41/h7-10,13-17,19,22-23,27,35,38H,5-6,11-12,18,20-21H2,1-4H3,(H2,37,41)/t23?,27?,35-/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]acetamide?

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]acetamide has a molecular weight of 619.21 g/mol, XLogP of 5.88, 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]acetamide is sourced from PubChem (CID 58437832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).