(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone

C22H30N2O3S — CID 164699150

IUPAC(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
SMILESCC1=CC2(CCN(C(=O)c3cc4c(s3)C3(CCNCC3)OCC4)CC2)OCC1
InChIInChI=1S/C22H30N2O3S/c1-16-2-12-26-21(15-16)6-10-24(11-7-21)20(25)18-14-17-3-13-27-22(19(17)28-18)4-8-23-9-5-22/h14-15,23H,2-13H2,1H3
InChIKeyHHFJXACXUZHSAG-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.24
Rot. Bonds1

About (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone

(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone (PubChem CID 164699150) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone.

Molecular Properties

Compound Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
PubChem CID164699150
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone
SMILESCC1=CC2(CCN(C(=O)c3cc4c(s3)C3(CCNCC3)OCC4)CC2)OCC1
InChIInChI=1S/C22H30N2O3S/c1-16-2-12-26-21(15-16)6-10-24(11-7-21)20(25)18-14-17-3-13-27-22(19(17)28-18)4-8-23-9-5-22/h14-15,23H,2-13H2,1H3
InChIKeyHHFJXACXUZHSAG-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone?
The IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone (CID 164699150) is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone.
What is the SMILES notation for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone?
The canonical SMILES for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone is CC1=CC2(CCN(C(=O)c3cc4c(s3)C3(CCNCC3)OCC4)CC2)OCC1.
What is the InChIKey of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone?
The InChIKey is HHFJXACXUZHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-16-2-12-26-21(15-16)6-10-24(11-7-21)20(25)18-14-17-3-13-27-22(19(17)28-18)4-8-23-9-5-22/h14-15,23H,2-13H2,1H3.
What are the key properties of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone?
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone has a molecular weight of 402.56 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-ylmethanone is sourced from PubChem (CID 164699150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).