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

C33H36N2O4 — CID 126696100

IUPACmethyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CCC(C)(C)C)nccc2c1
InChIInChI=1S/C33H36N2O4/c1-22-19-25(12-14-29(22)38-5)24-9-7-23(8-10-24)21-35(30(36)15-17-33(2,3)4)31-28-13-11-27(32(37)39-6)20-26(28)16-18-34-31/h7-14,16,18-20H,15,17,21H2,1-6H3
InChIKeyXXVOERONQCANSK-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.36
Rot. Bonds8

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

methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126696100) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126696100
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Namemethyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CCC(C)(C)C)nccc2c1
InChIInChI=1S/C33H36N2O4/c1-22-19-25(12-14-29(22)38-5)24-9-7-23(8-10-24)21-35(30(36)15-17-33(2,3)4)31-28-13-11-27(32(37)39-6)20-26(28)16-18-34-31/h7-14,16,18-20H,15,17,21H2,1-6H3
InChIKeyXXVOERONQCANSK-UHFFFAOYSA-N
XLogP7.36
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.36
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-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126696100) is methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc(OC)c(C)c4)cc3)C(=O)CCC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is XXVOERONQCANSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-22-19-25(12-14-29(22)38-5)24-9-7-23(8-10-24)21-35(30(36)15-17-33(2,3)4)31-28-13-11-27(32(37)39-6)20-26(28)16-18-34-31/h7-14,16,18-20H,15,17,21H2,1-6H3.
What are the key properties of methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[4,4-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 7.36, 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-dimethylpentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126696100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).