(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one

C33H35NO3 — CID 139226582

IUPAC(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
SMILESCOc1ccc(C2C(c3ccccc3)C3(CCC/C(=C\c4ccccc4)C3=O)C3CCCN23)cc1OC
InChIInChI=1S/C33H35NO3/c1-36-27-18-17-25(22-28(27)37-2)31-30(24-13-7-4-8-14-24)33(29-16-10-20-34(29)31)19-9-15-26(32(33)35)21-23-11-5-3-6-12-23/h3-8,11-14,17-18,21-22,29-31H,9-10,15-16,19-20H2,1-2H3/b26-21+
InChIKeyYRFRYWVOPIJHNS-YYADALCUSA-N
MW493.65 g/mol
LogP6.83
Rot. Bonds5

About (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one

(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one (PubChem CID 139226582) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
PubChem CID139226582
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one
SMILESCOc1ccc(C2C(c3ccccc3)C3(CCC/C(=C\c4ccccc4)C3=O)C3CCCN23)cc1OC
InChIInChI=1S/C33H35NO3/c1-36-27-18-17-25(22-28(27)37-2)31-30(24-13-7-4-8-14-24)33(29-16-10-20-34(29)31)19-9-15-26(32(33)35)21-23-11-5-3-6-12-23/h3-8,11-14,17-18,21-22,29-31H,9-10,15-16,19-20H2,1-2H3/b26-21+
InChIKeyYRFRYWVOPIJHNS-YYADALCUSA-N
XLogP6.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one with MolForge

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Related Compounds

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CID 139226581
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
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(5Z)-1-benzyl-5-benzylidene-2-phenyl-1-azaspiro[2.5]octan-4-one
CID 6477015
(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
CID 9042227
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134001135
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene
CID 102258442
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
(3R,4S)-3-(3,4-dimethoxyphenyl)-4-phenyl-1-prop-2-enylazetidin-2-one
CID 122372888
CID 44583310
CID 44583310

Frequently Asked Questions

What is the IUPAC name of (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The IUPAC name of (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one (CID 139226582) is (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one is COc1ccc(C2C(c3ccccc3)C3(CCC/C(=C\c4ccccc4)C3=O)C3CCCN23)cc1OC.
What is the InChIKey of (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
The InChIKey is YRFRYWVOPIJHNS-YYADALCUSA-N. The full InChI is InChI=1S/C33H35NO3/c1-36-27-18-17-25(22-28(27)37-2)31-30(24-13-7-4-8-14-24)33(29-16-10-20-34(29)31)19-9-15-26(32(33)35)21-23-11-5-3-6-12-23/h3-8,11-14,17-18,21-22,29-31H,9-10,15-16,19-20H2,1-2H3/b26-21+.
What are the key properties of (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one?
(6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one has a molecular weight of 493.65 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6'E)-6'-benzylidene-5-(3,4-dimethoxyphenyl)-6-phenylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 139226582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).