2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

C38H41ClN4O7 — CID 67391001

IUPAC2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(N)=O)(c4nc(C(=O)O)co4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H41ClN4O7/c1-22(2)50-32-19-29-25(17-31(32)48-4)18-33(44)43(34(29)24-5-7-26(39)8-6-24)28-11-9-27(10-12-28)42(3)20-23-13-15-38(16-14-23,36(40)47)37-41-30(21-49-37)35(45)46/h5-12,17,19,21-23,34H,13-16,18,20H2,1-4H3,(H2,40,47)(H,45,46)/t23?,34-,38?/m0/s1
InChIKeyGIIUMSNUQQQLMU-LYMZERJLSA-N
MW701.22 g/mol
LogP6.55
Rot. Bonds11

About 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid

2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67391001) has the molecular formula C38H41ClN4O7 and a molecular weight of 701.22 g/mol. Its IUPAC name is 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67391001
Molecular FormulaC38H41ClN4O7
Molecular Weight701.22 g/mol
Exact Mass700.27
IUPAC Name2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(N)=O)(c4nc(C(=O)O)co4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H41ClN4O7/c1-22(2)50-32-19-29-25(17-31(32)48-4)18-33(44)43(34(29)24-5-7-26(39)8-6-24)28-11-9-27(10-12-28)42(3)20-23-13-15-38(16-14-23,36(40)47)37-41-30(21-49-37)35(45)46/h5-12,17,19,21-23,34H,13-16,18,20H2,1-4H3,(H2,40,47)(H,45,46)/t23?,34-,38?/m0/s1
InChIKeyGIIUMSNUQQQLMU-LYMZERJLSA-N
XLogP6.55
TPSA148.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid (CID 67391001) is 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(N)=O)(c4nc(C(=O)O)co4)CC3)cc1)C(=O)C2.
What is the InChIKey of 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is GIIUMSNUQQQLMU-LYMZERJLSA-N. The full InChI is InChI=1S/C38H41ClN4O7/c1-22(2)50-32-19-29-25(17-31(32)48-4)18-33(44)43(34(29)24-5-7-26(39)8-6-24)28-11-9-27(10-12-28)42(3)20-23-13-15-38(16-14-23,36(40)47)37-41-30(21-49-37)35(45)46/h5-12,17,19,21-23,34H,13-16,18,20H2,1-4H3,(H2,40,47)(H,45,46)/t23?,34-,38?/m0/s1.
What are the key properties of 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid?
2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 701.22 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carbamoyl-4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67391001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).