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

C31H38N2O3 — CID 126718663

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(CC3CCC(c4cccc(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H38N2O3/c1-21-7-6-8-24(17-21)23-11-9-22(10-12-23)20-33(28(34)19-31(2,3)4)29-27-14-13-26(30(35)36-5)18-25(27)15-16-32-29/h6-8,13-18,22-23H,9-12,19-20H2,1-5H3
InChIKeyWTPHGYSDNIBIQN-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.07
Rot. Bonds6

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

methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718663) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718663
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(CC3CCC(c4cccc(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C31H38N2O3/c1-21-7-6-8-24(17-21)23-11-9-22(10-12-23)20-33(28(34)19-31(2,3)4)29-27-14-13-26(30(35)36-5)18-25(27)15-16-32-29/h6-8,13-18,22-23H,9-12,19-20H2,1-5H3
InChIKeyWTPHGYSDNIBIQN-UHFFFAOYSA-N
XLogP7.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718663) is methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(CC3CCC(c4cccc(C)c4)CC3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is WTPHGYSDNIBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-21-7-6-8-24(17-21)23-11-9-22(10-12-23)20-33(28(34)19-31(2,3)4)29-27-14-13-26(30(35)36-5)18-25(27)15-16-32-29/h6-8,13-18,22-23H,9-12,19-20H2,1-5H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).