3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide

C37H44ClN3O5 — CID 71145260

About 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 71145260) has the molecular formula C37H44ClN3O5 and a molecular weight of 646.23 g/mol. Its IUPAC name is 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
• PubChem CID: 71145260
• Molecular Formula: C37H44ClN3O5
• Molecular Weight: 646.23 g/mol
• Exact Mass: 645.30
• IUPAC Name: 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
• SMILES: CNC(=O)N1C2CCCC1CC(C(C)(O)c1ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc1)C2
• InChI: InChI=1S/C37H44ClN3O5/c1-22(2)46-33-21-31-24(17-32(33)45-5)18-34(42)41(35(31)23-9-13-27(38)14-10-23)28-15-11-25(12-16-28)37(3,44)26-19-29-7-6-8-30(20-26)40(29)36(43)39-4/h9-17,21-22,26,29-30,35,44H,6-8,18-20H2,1-5H3,(H,39,43)/t26?,29?,30?,35-,37?/m0/s1
• InChIKey: GVSJMZVRLXAETB-NGSSQNCZSA-N
• XLogP: 6.99
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.23
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The IUPAC name of 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 71145260) is 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide.

What is the SMILES notation for 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The canonical SMILES for 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide is CNC(=O)N1C2CCCC1CC(C(C)(O)c1ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc1)C2.

What is the InChIKey of 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?

The InChIKey is GVSJMZVRLXAETB-NGSSQNCZSA-N. The full InChI is InChI=1S/C37H44ClN3O5/c1-22(2)46-33-21-31-24(17-32(33)45-5)18-34(42)41(35(31)23-9-13-27(38)14-10-23)28-15-11-25(12-16-28)37(3,44)26-19-29-7-6-8-30(20-26)40(29)36(43)39-4/h9-17,21-22,26,29-30,35,44H,6-8,18-20H2,1-5H3,(H,39,43)/t26?,29?,30?,35-,37?/m0/s1.

What are the key properties of 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?

3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 646.23 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N-methyl-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 71145260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).