methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate

C15H16N2O3 — CID 102579295

IUPACmethyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C(C)C)Cc2ccc(C#N)cc2C(=O)N1
InChIInChI=1S/C15H16N2O3/c1-9(2)15(14(19)20-3)7-11-5-4-10(8-16)6-12(11)13(18)17-15/h4-6,9H,7H2,1-3H3,(H,17,18)
InChIKeyDHUCHBWRZHWKNO-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.41
Rot. Bonds2

About methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate

methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate (PubChem CID 102579295) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate
PubChem CID102579295
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate
SMILESCOC(=O)C1(C(C)C)Cc2ccc(C#N)cc2C(=O)N1
InChIInChI=1S/C15H16N2O3/c1-9(2)15(14(19)20-3)7-11-5-4-10(8-16)6-12(11)13(18)17-15/h4-6,9H,7H2,1-3H3,(H,17,18)
InChIKeyDHUCHBWRZHWKNO-UHFFFAOYSA-N
XLogP1.41
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57006900
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CID 106981241
methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
CID 154430640
(6-cyano-2-methyl-3H-inden-1-yl) acetate
CID 70629462
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
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methyl N-(4-cyano-2-ethylphenyl)carbamate
CID 154930446
N-[1-(7-cyano-3,3-dimethyl-4H-naphthalen-1-yl)-2-oxo-3-pyridinyl]acetamide
CID 19887455
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 12525900
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate (CID 102579295) is methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate is COC(=O)C1(C(C)C)Cc2ccc(C#N)cc2C(=O)N1.
What is the InChIKey of methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate?
The InChIKey is DHUCHBWRZHWKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(2)15(14(19)20-3)7-11-5-4-10(8-16)6-12(11)13(18)17-15/h4-6,9H,7H2,1-3H3,(H,17,18).
What are the key properties of methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate?
methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyano-1-oxo-3-propan-2-yl-2,4-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 102579295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).