4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid

C22H23N3O5S — CID 140551085

IUPAC4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2c1
InChIInChI=1S/C22H23N3O5S/c1-31(29,30)16-7-8-17-18(13-16)23-21(24-19(17)26)25-11-9-22(10-12-25,20(27)28)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyPMUHGPKGYOYIAY-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.24
Rot. Bonds5

About 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid

4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid (PubChem CID 140551085) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
PubChem CID140551085
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2c1
InChIInChI=1S/C22H23N3O5S/c1-31(29,30)16-7-8-17-18(13-16)23-21(24-19(17)26)25-11-9-22(10-12-25,20(27)28)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyPMUHGPKGYOYIAY-UHFFFAOYSA-N
XLogP2.24
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089
4-benzyl-1-(6-methoxy-4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 137106063
N,4-dibenzyl-1-(4-oxo-7-propan-2-yloxy-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135894292
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
(2-carbamoyloxolan-3-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136654213
(3-carbamoyl-5,7-difluoro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136594235
2-(5-azaspiro[2.5]octan-5-yl)-3H-quinazolin-4-one
CID 137266356
4-benzyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 22240811
(3-carbamoyl-6-chloro-3-hydroxy-1,2-dihydroinden-2-yl) 4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylate
CID 136508488
1-benzylcyclopropane-1-carboxylic acid
CID 562561
2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 137261639

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid (CID 140551085) is 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid is CS(=O)(=O)c1ccc2c(=O)[nH]c(N3CCC(Cc4ccccc4)(C(=O)O)CC3)nc2c1.
What is the InChIKey of 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is PMUHGPKGYOYIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-31(29,30)16-7-8-17-18(13-16)23-21(24-19(17)26)25-11-9-22(10-12-25,20(27)28)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid?
4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(7-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 140551085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).