1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C19H21N3O4S — CID 164691164

IUPAC1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(C(=O)c3n[nH]c4c3CCC4)CC1)OCC2
InChIInChI=1S/C19H21N3O4S/c23-17(15-12-2-1-3-13(12)20-21-15)22-7-5-19(6-8-22)16-11(4-9-26-19)10-14(27-16)18(24)25/h10H,1-9H2,(H,20,21)(H,24,25)
InChIKeyACDDZHSJXIIPFE-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.36
Rot. Bonds2

About 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 164691164) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID164691164
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(C(=O)c3n[nH]c4c3CCC4)CC1)OCC2
InChIInChI=1S/C19H21N3O4S/c23-17(15-12-2-1-3-13(12)20-21-15)22-7-5-19(6-8-22)16-11(4-9-26-19)10-14(27-16)18(24)25/h10H,1-9H2,(H,20,21)(H,24,25)
InChIKeyACDDZHSJXIIPFE-UHFFFAOYSA-N
XLogP2.36
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid with MolForge

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Related Compounds

1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
1'-(2-amino-1,3-thiazole-5-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164692583
1'-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164693002
1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696098
1'-(1-oxo-2,3-dihydroindene-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695522
1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696774
1'-(2-chloro-5-fluorobenzoyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691702
1'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695498
1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 165428161
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 135088266

Frequently Asked Questions

What is the IUPAC name of 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 164691164) is 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(C(=O)c3n[nH]c4c3CCC4)CC1)OCC2.
What is the InChIKey of 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is ACDDZHSJXIIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17(15-12-2-1-3-13(12)20-21-15)22-7-5-19(6-8-22)16-11(4-9-26-19)10-14(27-16)18(24)25/h10H,1-9H2,(H,20,21)(H,24,25).
What are the key properties of 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164691164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).