methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate

C35H43ClN4O5 — CID 76786192

About methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate

methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate (PubChem CID 76786192) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
• PubChem CID: 76786192
• Molecular Formula: C35H43ClN4O5
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.29
• IUPAC Name: methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
• SMILES: COC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cn2)CC1
• InChI: InChI=1S/C35H43ClN4O5/c1-22(2)45-31-18-29-25(16-30(31)43-4)17-33(41)40(35(29)24-8-10-26(36)11-9-24)28-14-15-32(38-19-28)39(3)21-23-6-12-27(13-7-23)37-20-34(42)44-5/h8-11,14-16,18-19,22-23,27,35,37H,6-7,12-13,17,20-21H2,1-5H3
• InChIKey: IYLYDIHIWDWASY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate (CID 76786192) is methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate is COC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cn2)CC1.

What is the InChIKey of methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?

The InChIKey is IYLYDIHIWDWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O5/c1-22(2)45-31-18-29-25(16-30(31)43-4)17-33(41)40(35(29)24-8-10-26(36)11-9-24)28-14-15-32(38-19-28)39(3)21-23-6-12-27(13-7-23)37-20-34(42)44-5/h8-11,14-16,18-19,22-23,27,35,37H,6-7,12-13,17,20-21H2,1-5H3.

What are the key properties of methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?

methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate has a molecular weight of 635.21 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 76786192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).