2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid

C19H21N3O5S — CID 164689057

IUPAC2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESCc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccc(O)c(C(=O)O)c3)C1)CC2
InChIInChI=1S/C19H21N3O5S/c1-12-20-10-13-5-7-19(17(13)21-12)6-2-8-22(11-19)28(26,27)14-3-4-16(23)15(9-14)18(24)25/h3-4,9-10,23H,2,5-8,11H2,1H3,(H,24,25)
InChIKeyBXOAFQSJOMTMTQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.86
Rot. Bonds3

About 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid

2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid (PubChem CID 164689057) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
PubChem CID164689057
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
SMILESCc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccc(O)c(C(=O)O)c3)C1)CC2
InChIInChI=1S/C19H21N3O5S/c1-12-20-10-13-5-7-19(17(13)21-12)6-2-8-22(11-19)28(26,27)14-3-4-16(23)15(9-14)18(24)25/h3-4,9-10,23H,2,5-8,11H2,1H3,(H,24,25)
InChIKeyBXOAFQSJOMTMTQ-UHFFFAOYSA-N
XLogP1.86
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
CID 135104277
1'-(4-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 110224054
(8R)-1'-(4-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 92565541
cyclopent-3-en-1-yl-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 163313837
(2-ethylphenyl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135118382
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)methanone
CID 135116258
N,N-dimethyl-1'-(2-methylphenyl)sulfonylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-2-amine
CID 163312114
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135111394
3-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-carbonyl)benzonitrile
CID 163311891
5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
CID 66085075

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The IUPAC name of 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid (CID 164689057) is 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid is Cc1ncc2c(n1)C1(CCCN(S(=O)(=O)c3ccc(O)c(C(=O)O)c3)C1)CC2.
What is the InChIKey of 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
The InChIKey is BXOAFQSJOMTMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-20-10-13-5-7-19(17(13)21-12)6-2-8-22(11-19)28(26,27)14-3-4-16(23)15(9-14)18(24)25/h3-4,9-10,23H,2,5-8,11H2,1H3,(H,24,25).
What are the key properties of 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid?
2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid has a molecular weight of 403.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid is sourced from PubChem (CID 164689057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).