[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H20N4O5S — CID 4858072

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C22H20N4O5S/c1-32(29,30)26-13-16-7-3-2-6-15(16)12-19(26)22(28)31-14-20-24-18-9-5-4-8-17(18)21(27)25(20)11-10-23/h2-9,19H,11-14H2,1H3
InChIKeyQJFKTCVCLPXZNQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.35
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4858072) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4858072
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C22H20N4O5S/c1-32(29,30)26-13-16-7-3-2-6-15(16)12-19(26)22(28)31-14-20-24-18-9-5-4-8-17(18)21(27)25(20)11-10-23/h2-9,19H,11-14H2,1H3
InChIKeyQJFKTCVCLPXZNQ-UHFFFAOYSA-N
XLogP1.35
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4858072) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QJFKTCVCLPXZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-32(29,30)26-13-16-7-3-2-6-15(16)12-19(26)22(28)31-14-20-24-18-9-5-4-8-17(18)21(27)25(20)11-10-23/h2-9,19H,11-14H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).