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

C29H26N2O3 — CID 100957389

IUPACethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C
InChIInChI=1S/C29H26N2O3/c1-4-34-28(33)25-15-9-8-14-24(25)21(3)29(19-30)26-16-10-6-12-22(26)17-18-31(29)27(32)23-13-7-5-11-20(23)2/h5-18,21H,4H2,1-3H3/t21-,29+/m0/s1
InChIKeyZKPZWAPXYHPZRC-KCWXNJEJSA-N
MW450.54 g/mol
LogP5.82
Rot. Bonds5

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

ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate (PubChem CID 100957389) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
PubChem CID100957389
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Nameethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C
InChIInChI=1S/C29H26N2O3/c1-4-34-28(33)25-15-9-8-14-24(25)21(3)29(19-30)26-16-10-6-12-22(26)17-18-31(29)27(32)23-13-7-5-11-20(23)2/h5-18,21H,4H2,1-3H3/t21-,29+/m0/s1
InChIKeyZKPZWAPXYHPZRC-KCWXNJEJSA-N
XLogP5.82
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[1-[1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 15870651
methyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate
CID 100957387
ethyl (1S)-1-cyano-1-phenylisoquinoline-2-carboxylate
CID 11347257
ethyl 1-cyano-1-prop-2-enylisoquinoline-2-carboxylate
CID 86230595
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(1-cyanobutyl)benzoate
CID 54590779
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
CID 172883149
ethyl 2-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008126
2-cyanoethyl 2-methylbenzoate
CID 123131097
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The IUPAC name of ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate (CID 100957389) is ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The canonical SMILES for ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate is CCOC(=O)c1ccccc1[C@H](C)[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1C.
What is the InChIKey of ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
The InChIKey is ZKPZWAPXYHPZRC-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-4-34-28(33)25-15-9-8-14-24(25)21(3)29(19-30)26-16-10-6-12-22(26)17-18-31(29)27(32)23-13-7-5-11-20(23)2/h5-18,21H,4H2,1-3H3/t21-,29+/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate?
ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate has a molecular weight of 450.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[(1R)-1-cyano-2-(2-methylbenzoyl)isoquinolin-1-yl]ethyl]benzoate is sourced from PubChem (CID 100957389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).