(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one

C21H28N2O2 — CID 26314217

IUPAC(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one
SMILESO=C1OCC[C@@H]2[C@@H]1[C@@H]1CCCN1C21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N2O2/c24-20-19-17(8-14-25-20)21(23-11-4-7-18(19)23)9-12-22(13-10-21)15-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2/t17-,18+,19-/m1/s1
InChIKeyQTWXGPYSKRWGJN-CEXWTWQISA-N
MW340.47 g/mol
LogP2.68
Rot. Bonds2

About (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one

(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one (PubChem CID 26314217) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one.

Molecular Properties

Compound Name(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one
PubChem CID26314217
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one
SMILESO=C1OCC[C@@H]2[C@@H]1[C@@H]1CCCN1C21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H28N2O2/c24-20-19-17(8-14-25-20)21(23-11-4-7-18(19)23)9-12-22(13-10-21)15-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2/t17-,18+,19-/m1/s1
InChIKeyQTWXGPYSKRWGJN-CEXWTWQISA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one with MolForge

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Related Compounds

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CID 5132495
(3S,3'aR,8'aR,8'bR)-2'-benzylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6554127
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CID 134265720
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
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5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
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CID 82667511
3,8-dibenzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814309
1-benzyl-4-(1,2,4-oxadiazol-3-yl)piperidin-4-amine
CID 43559187
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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one?
The IUPAC name of (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one (CID 26314217) is (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one.
What is the SMILES notation for (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one?
The canonical SMILES for (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one is O=C1OCC[C@@H]2[C@@H]1[C@@H]1CCCN1C21CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one?
The InChIKey is QTWXGPYSKRWGJN-CEXWTWQISA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20-19-17(8-14-25-20)21(23-11-4-7-18(19)23)9-12-22(13-10-21)15-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2/t17-,18+,19-/m1/s1.
What are the key properties of (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one?
(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one is sourced from PubChem (CID 26314217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).