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

C39H48ClN3O5 — CID 58438236

IUPAC4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)N[C@@H]4CCC[C@@H]4O)CC3)cc1)C(=O)C2
InChIInChI=1S/C39H48ClN3O5/c1-24(2)48-36-22-32-28(20-35(36)47-4)21-37(45)43(38(32)26-12-14-29(40)15-13-26)31-18-16-30(17-19-31)42(3)23-25-8-10-27(11-9-25)39(46)41-33-6-5-7-34(33)44/h12-20,22,24-25,27,33-34,38,44H,5-11,21,23H2,1-4H3,(H,41,46)/t25?,27?,33-,34+,38+/m1/s1
InChIKeyWGTOGBQNZBENRS-YJNBIKOZSA-N
MW674.28 g/mol
LogP7.09
Rot. Bonds10

About 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide (PubChem CID 58438236) has the molecular formula C39H48ClN3O5 and a molecular weight of 674.28 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-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide
PubChem CID58438236
Molecular FormulaC39H48ClN3O5
Molecular Weight674.28 g/mol
Exact Mass673.33
IUPAC Name4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)N[C@@H]4CCC[C@@H]4O)CC3)cc1)C(=O)C2
InChIInChI=1S/C39H48ClN3O5/c1-24(2)48-36-22-32-28(20-35(36)47-4)21-37(45)43(38(32)26-12-14-29(40)15-13-26)31-18-16-30(17-19-31)42(3)23-25-8-10-27(11-9-25)39(46)41-33-6-5-7-34(33)44/h12-20,22,24-25,27,33-34,38,44H,5-11,21,23H2,1-4H3,(H,41,46)/t25?,27?,33-,34+,38+/m1/s1
InChIKeyWGTOGBQNZBENRS-YJNBIKOZSA-N
XLogP7.09
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.28
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide with MolForge

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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-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide (CID 58438236) is 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)N[C@@H]4CCC[C@@H]4O)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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide?
The InChIKey is WGTOGBQNZBENRS-YJNBIKOZSA-N. The full InChI is InChI=1S/C39H48ClN3O5/c1-24(2)48-36-22-32-28(20-35(36)47-4)21-37(45)43(38(32)26-12-14-29(40)15-13-26)31-18-16-30(17-19-31)42(3)23-25-8-10-27(11-9-25)39(46)41-33-6-5-7-34(33)44/h12-20,22,24-25,27,33-34,38,44H,5-11,21,23H2,1-4H3,(H,41,46)/t25?,27?,33-,34+,38+/m1/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-[(1R,2S)-2-hydroxycyclopentyl]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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide has a molecular weight of 674.28 g/mol, XLogP of 7.09, 10 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-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58438236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).