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

C34H38N2O4 — CID 126718837

IUPACpropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]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/C34H38N2O4/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/h8-19,22H,20-21H2,1-7H3
InChIKeyLNNBDMQSJZQBMT-UHFFFAOYSA-N
MW538.69 g/mol
LogP7.75
Rot. Bonds8

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

propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718837) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718837
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Namepropan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]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/C34H38N2O4/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/h8-19,22H,20-21H2,1-7H3
InChIKeyLNNBDMQSJZQBMT-UHFFFAOYSA-N
XLogP7.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718741
N-(6-methoxyisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430599
N-[6-(chloromethyl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329456
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329427
N-[6-[3-(dimethylamino)propoxy]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 146503802
methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718711
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
CID 135329455
N-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718557
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176
1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
CID 126696167
N-(6-bromoisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[6-[(Z)-3-hydroxyprop-1-enyl]isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 157335303

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate (CID 126718837) is propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]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)phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is LNNBDMQSJZQBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/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/h8-19,22H,20-21H2,1-7H3.
What are the key properties of propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate?
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 7.75, 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)phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).