methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate

C22H22N2O4 — CID 109137549

IUPACmethyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)15-7-4-8-17(11-15)23-20(25)18-12-19(18)21(26)24-10-9-14-5-2-3-6-16(14)13-24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyWTRQGVBFURCYBN-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate

methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate (PubChem CID 109137549) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
PubChem CID109137549
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC2C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H22N2O4/c1-28-22(27)15-7-4-8-17(11-15)23-20(25)18-12-19(18)21(26)24-10-9-14-5-2-3-6-16(14)13-24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,23,25)
InChIKeyWTRQGVBFURCYBN-UHFFFAOYSA-N
XLogP2.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate with MolForge

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Related Compounds

2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
methyl 3-[[2-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109132315
methyl 3-[[2-(4-acetylpiperazine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109134760
N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137523
methyl 3-[[2-(2-ethylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140336
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 109137578
N-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137565
methyl 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 4997667
methyl 3-[[2-(diethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109139360
N-(3-acetylphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138446
dimethyl 5-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]benzene-1,3-dicarboxylate
CID 55667093
methyl 3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109350817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate (CID 109137549) is methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CC2C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate?
The InChIKey is WTRQGVBFURCYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-22(27)15-7-4-8-17(11-15)23-20(25)18-12-19(18)21(26)24-10-9-14-5-2-3-6-16(14)13-24/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate?
methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 109137549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).