methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate

C31H32N2O4 — CID 126695963

IUPACmethyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC(C)C)nccc2c1
InChIInChI=1S/C31H32N2O4/c1-20(2)16-29(34)33(30-27-12-10-26(31(35)37-5)18-25(27)14-15-32-30)19-22-6-8-23(9-7-22)24-11-13-28(36-4)21(3)17-24/h6-15,17-18,20H,16,19H2,1-5H3
InChIKeyOODVEFNMGKWZJC-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.58
Rot. Bonds8

About methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126695963) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126695963
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Namemethyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC(C)C)nccc2c1
InChIInChI=1S/C31H32N2O4/c1-20(2)16-29(34)33(30-27-12-10-26(31(35)37-5)18-25(27)14-15-32-30)19-22-6-8-23(9-7-22)24-11-13-28(36-4)21(3)17-24/h6-15,17-18,20H,16,19H2,1-5H3
InChIKeyOODVEFNMGKWZJC-UHFFFAOYSA-N
XLogP6.58
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126695963) is methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CC(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is OODVEFNMGKWZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-20(2)16-29(34)33(30-27-12-10-26(31(35)37-5)18-25(27)14-15-32-30)19-22-6-8-23(9-7-22)24-11-13-28(36-4)21(3)17-24/h6-15,17-18,20H,16,19H2,1-5H3.
What are the key properties of methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3-methylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126695963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).