1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

C19H24N2O5S — CID 165428161

IUPAC1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2
InChIInChI=1S/C19H24N2O5S/c22-15-2-1-7-20(15)8-3-16(23)21-9-5-19(6-10-21)17-13(4-11-26-19)12-14(27-17)18(24)25/h12H,1-11H2,(H,24,25)
InChIKeySHYIBLNCUQLMKV-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.85
Rot. Bonds4

About 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid

1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 165428161) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID165428161
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2
InChIInChI=1S/C19H24N2O5S/c22-15-2-1-7-20(15)8-3-16(23)21-9-5-19(6-10-21)17-13(4-11-26-19)12-14(27-17)18(24)25/h12H,1-11H2,(H,24,25)
InChIKeySHYIBLNCUQLMKV-UHFFFAOYSA-N
XLogP1.85
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
CID 135095324
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
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'-[1-(methoxymethyl)cyclobutanecarbonyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164695498
1'-[(2R)-2-cyclohexyl-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696774
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'-(2-chloro-5-fluorobenzoyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164691702
1'-[2-(4-fluorophenyl)-2-hydroxyacetyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696098
1'-(2-aminopyridine-4-carbonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 166615546
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
1'-(benzenesulfonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696246

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 165428161) is 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)C1(CCN(C(=O)CCN3CCCC3=O)CC1)OCC2.
What is the InChIKey of 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is SHYIBLNCUQLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c22-15-2-1-7-20(15)8-3-16(23)21-9-5-19(6-10-21)17-13(4-11-26-19)12-14(27-17)18(24)25/h12H,1-11H2,(H,24,25).
What are the key properties of 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(2-oxopyrrolidin-1-yl)propanoyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 165428161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).