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

C19H28N2O3S — CID 163318439

IUPAC1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCC(C)N1CCC(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)C1
InChIInChI=1S/C19H28N2O3S/c1-13(2)21-7-3-15(12-21)20-8-5-19(6-9-20)17-14(4-10-24-19)11-16(25-17)18(22)23/h11,13,15H,3-10,12H2,1-2H3,(H,22,23)
InChIKeyXFGIQAONBUZTFL-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.79
Rot. Bonds3

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

1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (PubChem CID 163318439) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
PubChem CID163318439
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
SMILESCC(C)N1CCC(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)C1
InChIInChI=1S/C19H28N2O3S/c1-13(2)21-7-3-15(12-21)20-8-5-19(6-9-20)17-14(4-10-24-19)11-16(25-17)18(22)23/h11,13,15H,3-10,12H2,1-2H3,(H,22,23)
InChIKeyXFGIQAONBUZTFL-UHFFFAOYSA-N
XLogP2.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid (CID 163318439) is 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is CC(C)N1CCC(N2CCC3(CC2)OCCc2cc(C(=O)O)sc23)C1.
What is the InChIKey of 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
The InChIKey is XFGIQAONBUZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13(2)21-7-3-15(12-21)20-8-5-19(6-9-20)17-14(4-10-24-19)11-16(25-17)18(22)23/h11,13,15H,3-10,12H2,1-2H3,(H,22,23).
What are the key properties of 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid?
1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid has a molecular weight of 364.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-propan-2-ylpyrrolidin-3-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 163318439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).