methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

C32H33N3O3 — CID 126718830

IUPACmethyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H33N3O3/c1-32(2,3)19-29(36)35(30-27-11-9-26(31(37)38-4)18-24(27)13-16-34-30)20-21-5-7-22(8-6-21)23-10-12-28-25(17-23)14-15-33-28/h5-13,16-18,33H,14-15,19-20H2,1-4H3
InChIKeyGSSDFMNAEPTWKV-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.63
Rot. Bonds6

About methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate

methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (PubChem CID 126718830) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
PubChem CID126718830
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Namemethyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C32H33N3O3/c1-32(2,3)19-29(36)35(30-27-11-9-26(31(37)38-4)18-24(27)13-16-34-30)20-21-5-7-22(8-6-21)23-10-12-28-25(17-23)14-15-33-28/h5-13,16-18,33H,14-15,19-20H2,1-4H3
InChIKeyGSSDFMNAEPTWKV-UHFFFAOYSA-N
XLogP6.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)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
methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718771
1-[3,3-dimethylbutanoyl-[[4-(4-ethylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylic acid
CID 126696167
propan-2-yl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718837
methyl 1-[[3-cyano-4-(4-methoxy-3-methylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718711
N-(6-methoxyisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430599
methyl 1-[5-hydroxypentanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126696176
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
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
N-[6-(azetidin-3-yloxy)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide;N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(1-methylazetidin-3-yl)oxyisoquinolin-1-yl]butanamide
CID 158341929

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate (CID 126718830) is methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
The InChIKey is GSSDFMNAEPTWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-32(2,3)19-29(36)35(30-27-11-9-26(31(37)38-4)18-24(27)13-16-34-30)20-21-5-7-22(8-6-21)23-10-12-28-25(17-23)14-15-33-28/h5-13,16-18,33H,14-15,19-20H2,1-4H3.
What are the key properties of methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate?
methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).