tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate

C37H46ClN3O5 — CID 167523933

About tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate (PubChem CID 167523933) has the molecular formula C37H46ClN3O5 and a molecular weight of 648.24 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate
• PubChem CID: 167523933
• Molecular Formula: C37H46ClN3O5
• Molecular Weight: 648.24 g/mol
• Exact Mass: 647.31
• IUPAC Name: tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate
• SMILES: COc1cc2c(cc1OC(C)C)[C@@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H46ClN3O5/c1-24(2)45-33-22-31-27(20-32(33)44-7)21-34(42)41(35(31)26-8-10-28(38)11-9-26)30-14-12-29(13-15-30)39(6)23-25-16-18-40(19-17-25)36(43)46-37(3,4)5/h8-15,20,22,24-25,35H,16-19,21,23H2,1-7H3/t35-/m1/s1
• InChIKey: WWEVCZFSKWLSKL-PGUFJCEWSA-N
• XLogP: 7.90
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.24
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate (CID 167523933) is tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate is COc1cc2c(cc1OC(C)C)[C@@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)cc1)C(=O)C2.

What is the InChIKey of tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate?

The InChIKey is WWEVCZFSKWLSKL-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H46ClN3O5/c1-24(2)45-33-22-31-27(20-32(33)44-7)21-34(42)41(35(31)26-8-10-28(38)11-9-26)30-14-12-29(13-15-30)39(6)23-25-16-18-40(19-17-25)36(43)46-37(3,4)5/h8-15,20,22,24-25,35H,16-19,21,23H2,1-7H3/t35-/m1/s1.

What are the key properties of tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate has a molecular weight of 648.24 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167523933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).