methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate

C28H24N2O3 — CID 130446689

IUPACmethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyYIDUBRPEFFSOFF-LOSJGSFVSA-N
MW436.51 g/mol
LogP5.11
Rot. Bonds6

About methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate

methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate (PubChem CID 130446689) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate
PubChem CID130446689
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Namemethyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1
InChIInChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyYIDUBRPEFFSOFF-LOSJGSFVSA-N
XLogP5.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 130465529
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 118928845
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928846
2-(3-bromophenyl)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
CID 118928938
methyl 3-[2-(2-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 118918077
methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-1-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]benzoate
CID 140811056
methyl 3-[8-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448921
methyl 3-[2-(1-methylcyclopropanecarbonyl)-8-[[(2-phenylcyclopropanecarbonyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448852
methyl 3-[2-(3-fluorobenzoyl)-8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130448992
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449283
methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449171
methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
CID 130449011

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The IUPAC name of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate (CID 130446689) is methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3cnccc23)c1.
What is the InChIKey of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
The InChIKey is YIDUBRPEFFSOFF-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-33-28(32)20-9-5-8-19(14-20)22-11-10-21(26-17-29-13-12-23(22)26)16-30-27(31)25-15-24(25)18-6-3-2-4-7-18/h2-14,17,24-25H,15-16H2,1H3,(H,30,31)/t24-,25+/m0/s1.
What are the key properties of methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate?
methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130446689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).