1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione

C37H43ClN4O5 — CID 67389634

IUPAC1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)NCC4=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H43ClN4O5/c1-23(2)47-33-19-31-26(17-32(33)46-4)18-35(44)42(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)40(3)21-24-5-11-29(12-6-24)41-22-34(43)39-20-36(41)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H,39,43)/t24?,29?,37-/m0/s1
InChIKeyFEHXUXUSVXBRGS-PPGOQKCKSA-N
MW659.23 g/mol
LogP5.77
Rot. Bonds9

About 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione

1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione (PubChem CID 67389634) has the molecular formula C37H43ClN4O5 and a molecular weight of 659.23 g/mol. Its IUPAC name is 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione
PubChem CID67389634
Molecular FormulaC37H43ClN4O5
Molecular Weight659.23 g/mol
Exact Mass658.29
IUPAC Name1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)NCC4=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H43ClN4O5/c1-23(2)47-33-19-31-26(17-32(33)46-4)18-35(44)42(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)40(3)21-24-5-11-29(12-6-24)41-22-34(43)39-20-36(41)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H,39,43)/t24?,29?,37-/m0/s1
InChIKeyFEHXUXUSVXBRGS-PPGOQKCKSA-N
XLogP5.77
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.23
LogP ≤ 55.77
H-Bond Donors ≤ 51
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 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione?
The IUPAC name of 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione (CID 67389634) is 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione?
The canonical SMILES for 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)NCC4=O)CC3)cc1)C(=O)C2.
What is the InChIKey of 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione?
The InChIKey is FEHXUXUSVXBRGS-PPGOQKCKSA-N. The full InChI is InChI=1S/C37H43ClN4O5/c1-23(2)47-33-19-31-26(17-32(33)46-4)18-35(44)42(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)40(3)21-24-5-11-29(12-6-24)41-22-34(43)39-20-36(41)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H,39,43)/t24?,29?,37-/m0/s1.
What are the key properties of 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione?
1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione has a molecular weight of 659.23 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione is sourced from PubChem (CID 67389634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).