methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate

C18H16N2O3 — CID 71499554

IUPACmethyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)12-8-6-11(7-9-12)16-14-5-3-2-4-13(14)15(10-19)17(21)20-16/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeySNGNYADYNAHUKM-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.58
Rot. Bonds2

About methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate

methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate (PubChem CID 71499554) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
PubChem CID71499554
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate
SMILESCOC(=O)c1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C18H16N2O3/c1-23-18(22)12-8-6-11(7-9-12)16-14-5-3-2-4-13(14)15(10-19)17(21)20-16/h6-9H,2-5H2,1H3,(H,20,21)
InChIKeySNGNYADYNAHUKM-UHFFFAOYSA-N
XLogP2.58
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate with MolForge

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Related Compounds

1-(4-methylphenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 15026822
1-(4-bromophenyl)-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 71501817
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
methyl 3,5-dichloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoate
CID 168585162
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylbenzoate
CID 168585814
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methoxybenzoate
CID 168586451
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
CID 168586089
methyl 3-bromo-5-(4-chlorophenyl)-4-cyano-1H-pyrrole-2-carboxylate
CID 71476111
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
CID 177440288
methyl 3-(3,5-dicyano-2-oxo-6-sulfanyl-1H-pyridin-4-yl)benzoate
CID 176980550

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate (CID 71499554) is methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate is COC(=O)c1ccc(-c2[nH]c(=O)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate?
The InChIKey is SNGNYADYNAHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-18(22)12-8-6-11(7-9-12)16-14-5-3-2-4-13(14)15(10-19)17(21)20-16/h6-9H,2-5H2,1H3,(H,20,21).
What are the key properties of methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate?
methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-1-yl)benzoate is sourced from PubChem (CID 71499554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).