4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide

C38H48ClN3O5 — CID 58437634

IUPAC4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)NCC(C)(C)O)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H48ClN3O5/c1-24(2)47-34-21-32-28(19-33(34)46-6)20-35(43)42(36(32)26-11-13-29(39)14-12-26)31-17-15-30(16-18-31)41(5)22-25-7-9-27(10-8-25)37(44)40-23-38(3,4)45/h11-19,21,24-25,27,36,45H,7-10,20,22-23H2,1-6H3,(H,40,44)/t25?,27?,36-/m0/s1
InChIKeyXCGZLIYHEWEXLW-JCMZWMEWSA-N
MW662.27 g/mol
LogP6.94
Rot. Bonds11

About 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide

4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide (PubChem CID 58437634) has the molecular formula C38H48ClN3O5 and a molecular weight of 662.27 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide
PubChem CID58437634
Molecular FormulaC38H48ClN3O5
Molecular Weight662.27 g/mol
Exact Mass661.33
IUPAC Name4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)NCC(C)(C)O)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H48ClN3O5/c1-24(2)47-34-21-32-28(19-33(34)46-6)20-35(43)42(36(32)26-11-13-29(39)14-12-26)31-17-15-30(16-18-31)41(5)22-25-7-9-27(10-8-25)37(44)40-23-38(3,4)45/h11-19,21,24-25,27,36,45H,7-10,20,22-23H2,1-6H3,(H,40,44)/t25?,27?,36-/m0/s1
InChIKeyXCGZLIYHEWEXLW-JCMZWMEWSA-N
XLogP6.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide (CID 58437634) is 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)NCC(C)(C)O)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide?
The InChIKey is XCGZLIYHEWEXLW-JCMZWMEWSA-N. The full InChI is InChI=1S/C38H48ClN3O5/c1-24(2)47-34-21-32-28(19-33(34)46-6)20-35(43)42(36(32)26-11-13-29(39)14-12-26)31-17-15-30(16-18-31)41(5)22-25-7-9-27(10-8-25)37(44)40-23-38(3,4)45/h11-19,21,24-25,27,36,45H,7-10,20,22-23H2,1-6H3,(H,40,44)/t25?,27?,36-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide?
4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide has a molecular weight of 662.27 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58437634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).