(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H24N2O4S — CID 135100272

IUPAC(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)OCCc2sccc24)[C@@H]3C1=O
InChIInChI=1S/C21H24N2O4S/c1-22-12-21-5-2-14(27-21)16(17(21)19(22)25)18(24)23-8-6-20(7-9-23)13-4-11-28-15(13)3-10-26-20/h2,4-5,11,14,16-17H,3,6-10,12H2,1H3/t14-,16-,17+,21-/m0/s1
InChIKeyNKQYEYVYXXFXRW-WGVRVLLMSA-N
MW400.50 g/mol
LogP1.55
Rot. Bonds1

About (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 135100272) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID135100272
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)OCCc2sccc24)[C@@H]3C1=O
InChIInChI=1S/C21H24N2O4S/c1-22-12-21-5-2-14(27-21)16(17(21)19(22)25)18(24)23-8-6-20(7-9-23)13-4-11-28-15(13)3-10-26-20/h2,4-5,11,14,16-17H,3,6-10,12H2,1H3/t14-,16-,17+,21-/m0/s1
InChIKeyNKQYEYVYXXFXRW-WGVRVLLMSA-N
XLogP1.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807567
(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110220601
spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl(thiophen-3-yl)methanone
CID 135110778
3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110242492
tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169138473
(1R,5S,6R,7S)-6-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70782116
[1-(pyridine-4-carbonyl)piperidin-4-yl]-spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-ylmethanone
CID 163315307
(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124830620
1H-pyrazol-4-yl(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 135103946
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 135100272) is (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC4(CC2)OCCc2sccc24)[C@@H]3C1=O.
What is the InChIKey of (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is NKQYEYVYXXFXRW-WGVRVLLMSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-22-12-21-5-2-14(27-21)16(17(21)19(22)25)18(24)23-8-6-20(7-9-23)13-4-11-28-15(13)3-10-26-20/h2,4-5,11,14,16-17H,3,6-10,12H2,1H3/t14-,16-,17+,21-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 400.50 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 135100272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).