methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate

C37H41N3O5 — CID 126718771

IUPACmethyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5C(=O)OC(C)(C)C)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C37H41N3O5/c1-36(2,3)22-32(41)40(33-30-14-12-29(34(42)44-7)21-27(30)16-18-38-33)23-24-8-10-25(11-9-24)26-13-15-31-28(20-26)17-19-39(31)35(43)45-37(4,5)6/h8-16,18,20-21H,17,19,22-23H2,1-7H3
InChIKeyFTIYZNUWRXGHAC-UHFFFAOYSA-N
MW607.75 g/mol
LogP7.96
Rot. Bonds6

About methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate

methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate (PubChem CID 126718771) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
PubChem CID126718771
Molecular FormulaC37H41N3O5
Molecular Weight607.75 g/mol
Exact Mass607.30
IUPAC Namemethyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5C(=O)OC(C)(C)C)cc3)C(=O)CC(C)(C)C)nccc2c1
InChIInChI=1S/C37H41N3O5/c1-36(2,3)22-32(41)40(33-30-14-12-29(34(42)44-7)21-27(30)16-18-38-33)23-24-8-10-25(11-9-24)26-13-15-31-28(20-26)17-19-39(31)35(43)45-37(4,5)6/h8-16,18,20-21H,17,19,22-23H2,1-7H3
InChIKeyFTIYZNUWRXGHAC-UHFFFAOYSA-N
XLogP7.96
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-(2,3-dihydro-1H-indol-5-yl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]isoquinoline-6-carboxylate
CID 126718830
methyl 1-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718741
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
N-(6-methoxyisoquinolin-1-yl)-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430599
N-isoquinolin-1-yl-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 135329427
N-[6-(3-hydroxypyrrolidin-1-yl)isoquinolin-1-yl]-N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 142430607
N-[[4-(4-methoxy-3-methylphenyl)phenyl]methyl]-3,3-dimethyl-N-[6-(2-methylsulfonylethoxy)isoquinolin-1-yl]butanamide
CID 135329455
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909
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
methyl 1-[3,3-dimethylbutanoyl-[[4-(3-methylphenyl)cyclohexyl]methyl]amino]isoquinoline-6-carboxylate
CID 126718663

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of 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) is methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate is COC(=O)c1ccc2c(N(Cc3ccc(-c4ccc5c(c4)CCN5C(=O)OC(C)(C)C)cc3)C(=O)CC(C)(C)C)nccc2c1.
What is the InChIKey of methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
The InChIKey is FTIYZNUWRXGHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-36(2,3)22-32(41)40(33-30-14-12-29(34(42)44-7)21-27(30)16-18-38-33)23-24-8-10-25(11-9-24)26-13-15-31-28(20-26)17-19-39(31)35(43)45-37(4,5)6/h8-16,18,20-21H,17,19,22-23H2,1-7H3.
What are the key properties of methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate?
methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-dimethylbutanoyl-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]phenyl]methyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 126718771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).