methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate

C28H24N2O3 — CID 100957387

IUPACmethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C
InChIInChI=1S/C28H24N2O3/c1-19-10-4-6-12-22(19)26(31)30-17-16-21-11-5-9-15-25(21)28(30,18-29)20(2)23-13-7-8-14-24(23)27(32)33-3/h4-17,20H,1-3H3/t20-,28+/m0/s1
InChIKeyMTEGIFRMBDCYLU-WTYVLRPYSA-N
MW436.51 g/mol
LogP5.43
Rot. Bonds4

About methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate

methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate (PubChem CID 100957387) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
PubChem CID100957387
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Namemethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C
InChIInChI=1S/C28H24N2O3/c1-19-10-4-6-12-22(19)26(31)30-17-16-21-11-5-9-15-25(21)28(30,18-29)20(2)23-13-7-8-14-24(23)27(32)33-3/h4-17,20H,1-3H3/t20-,28+/m0/s1
InChIKeyMTEGIFRMBDCYLU-WTYVLRPYSA-N
XLogP5.43
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 100957389
ethyl 2-[1-[1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 15870651
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 1-(2-methylbenzoyl)pyrrole-2-carboxylate
CID 171483270
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
[cyano-(2-methoxyphenyl)methyl] 2-methylbenzoate
CID 135018920
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
CID 171798040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate (CID 100957387) is methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate is COC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C.
What is the InChIKey of methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The InChIKey is MTEGIFRMBDCYLU-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-19-10-4-6-12-22(19)26(31)30-17-16-21-11-5-9-15-25(21)28(30,18-29)20(2)23-13-7-8-14-24(23)27(32)33-3/h4-17,20H,1-3H3/t20-,28+/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate is sourced from PubChem (CID 100957387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).