[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone

C21H30N2O3S — CID 170508862

IUPAC[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)=CCN1CCC2(CC1)OCCc1cc(C(=O)N3CCOCC3)sc12
InChIInChI=1S/C21H30N2O3S/c1-16(2)3-7-22-8-5-21(6-9-22)19-17(4-12-26-21)15-18(27-19)20(24)23-10-13-25-14-11-23/h3,15H,4-14H2,1-2H3
InChIKeyAVUGBTRACCMBQH-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.05
Rot. Bonds3

About [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone

[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone (PubChem CID 170508862) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone
PubChem CID170508862
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone
SMILESCC(C)=CCN1CCC2(CC1)OCCc1cc(C(=O)N3CCOCC3)sc12
InChIInChI=1S/C21H30N2O3S/c1-16(2)3-7-22-8-5-21(6-9-22)19-17(4-12-26-21)15-18(27-19)20(24)23-10-13-25-14-11-23/h3,15H,4-14H2,1-2H3
InChIKeyAVUGBTRACCMBQH-UHFFFAOYSA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone (CID 170508862) is [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone is CC(C)=CCN1CCC2(CC1)OCCc1cc(C(=O)N3CCOCC3)sc12.
What is the InChIKey of [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone?
The InChIKey is AVUGBTRACCMBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16(2)3-7-22-8-5-21(6-9-22)19-17(4-12-26-21)15-18(27-19)20(24)23-10-13-25-14-11-23/h3,15H,4-14H2,1-2H3.
What are the key properties of [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone?
[1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone has a molecular weight of 390.55 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(3-methylbut-2-enyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 170508862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).