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

C32H40N2O4 — CID 126718688

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H40N2O4/c1-21-17-24(12-14-28(21)37-5)23-9-7-22(8-10-23)20-34(29(35)19-32(2,3)4)30-27-13-11-26(31(36)38-6)18-25(27)15-16-33-30/h11-18,22-23H,7-10,19-20H2,1-6H3
InChIKeyHOXQCJSGSXWEOL-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.08
Rot. Bonds7

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

methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718688) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718688
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H40N2O4/c1-21-17-24(12-14-28(21)37-5)23-9-7-22(8-10-23)20-34(29(35)19-32(2,3)4)30-27-13-11-26(31(36)38-6)18-25(27)15-16-33-30/h11-18,22-23H,7-10,19-20H2,1-6H3
InChIKeyHOXQCJSGSXWEOL-UHFFFAOYSA-N
XLogP7.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718688) is methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(CC3CCC(c4ccc(OC)c(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is HOXQCJSGSXWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-21-17-24(12-14-28(21)37-5)23-9-7-22(8-10-23)20-34(29(35)19-32(2,3)4)30-27-13-11-26(31(36)38-6)18-25(27)15-16-33-30/h11-18,22-23H,7-10,19-20H2,1-6H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).