propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate

C34H44N2O4 — CID 126718557

IUPACpropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)CC2)cc1C
InChIInChI=1S/C34H44N2O4/c1-22(2)40-33(38)28-12-14-29-27(19-28)16-17-35-32(29)36(31(37)20-34(4,5)6)21-24-8-10-25(11-9-24)26-13-15-30(39-7)23(3)18-26/h12-19,22,24-25H,8-11,20-21H2,1-7H3
InChIKeyDKTLBQSKGUSPIY-UHFFFAOYSA-N
MW544.74 g/mol
LogP7.86
Rot. Bonds8

About propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate

propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718557) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718557
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Namepropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOc1ccc(C2CCC(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)CC2)cc1C
InChIInChI=1S/C34H44N2O4/c1-22(2)40-33(38)28-12-14-29-27(19-28)16-17-35-32(29)36(31(37)20-34(4,5)6)21-24-8-10-25(11-9-24)26-13-15-30(39-7)23(3)18-26/h12-19,22,24-25H,8-11,20-21H2,1-7H3
InChIKeyDKTLBQSKGUSPIY-UHFFFAOYSA-N
XLogP7.86
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718557) is propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is COc1ccc(C2CCC(CN(C(=O)CC(C)(C)C)c3nccc4cc(C(=O)OC(C)C)ccc34)CC2)cc1C.
What is the InChIKey of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is DKTLBQSKGUSPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-22(2)40-33(38)28-12-14-29-27(19-28)16-17-35-32(29)36(31(37)20-34(4,5)6)21-24-8-10-25(11-9-24)26-13-15-30(39-7)23(3)18-26/h12-19,22,24-25H,8-11,20-21H2,1-7H3.
What are the key properties of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 544.74 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).