tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C43H55ClN4O5 — CID 176612080

About tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176612080) has the molecular formula C43H55ClN4O5 and a molecular weight of 743.39 g/mol. Its IUPAC name is tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 176612080
• Molecular Formula: C43H55ClN4O5
• Molecular Weight: 743.39 g/mol
• Exact Mass: 742.39
• IUPAC Name: tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4C[C@@H]5CC4CN5C(=O)OC(C)(C)C)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C43H55ClN4O5/c1-27(2)52-39-23-37-30(20-38(39)51-7)21-40(49)48(41(37)29-10-12-31(44)13-11-29)34-18-16-32(17-19-34)45(6)24-28-8-14-33(15-9-28)46-25-36-22-35(46)26-47(36)42(50)53-43(3,4)5/h10-13,16-20,23,27-28,33,35-36,41H,8-9,14-15,21-22,24-26H2,1-7H3/t28?,33?,35?,36-,41-/m0/s1
• InChIKey: TXMBZLAJEOWQBB-FIIBWEHJSA-N
• XLogP: 8.50
• TPSA: 74.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.39
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 176612080) is tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4C[C@@H]5CC4CN5C(=O)OC(C)(C)C)CC3)cc1)C(=O)C2.

What is the InChIKey of tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is TXMBZLAJEOWQBB-FIIBWEHJSA-N. The full InChI is InChI=1S/C43H55ClN4O5/c1-27(2)52-39-23-37-30(20-38(39)51-7)21-40(49)48(41(37)29-10-12-31(44)13-11-29)34-18-16-32(17-19-34)45(6)24-28-8-14-33(15-9-28)46-25-36-22-35(46)26-47(36)42(50)53-43(3,4)5/h10-13,16-20,23,27-28,33,35-36,41H,8-9,14-15,21-22,24-26H2,1-7H3/t28?,33?,35?,36-,41-/m0/s1.

What are the key properties of tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 743.39 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-5-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176612080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).