(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone

C35H29N3O — CID 139084211

IUPAC(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3CCCN3[C@]23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIInChI=1S/C35H29N3O/c1-22-17-19-24(20-18-22)33(39)31-30(23-10-3-2-4-11-23)29-16-9-21-38(29)35(31)26-13-6-5-12-25(26)32-34(35)37-28-15-8-7-14-27(28)36-32/h2-8,10-15,17-20,29-31H,9,16,21H2,1H3/t29-,30-,31-,35+/m0/s1
InChIKeyUNKOVAJOFZDBSU-WYODCFETSA-N
MW507.64 g/mol
LogP6.92
Rot. Bonds3

About (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone

(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone (PubChem CID 139084211) has the molecular formula C35H29N3O and a molecular weight of 507.64 g/mol. Its IUPAC name is (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
PubChem CID139084211
Molecular FormulaC35H29N3O
Molecular Weight507.64 g/mol
Exact Mass507.23
IUPAC Name(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3CCCN3[C@]23c2ccccc2-c2nc4ccccc4nc23)cc1
InChIInChI=1S/C35H29N3O/c1-22-17-19-24(20-18-22)33(39)31-30(23-10-3-2-4-11-23)29-16-9-21-38(29)35(31)26-13-6-5-12-25(26)32-34(35)37-28-15-8-7-14-27(28)36-32/h2-8,10-15,17-20,29-31H,9,16,21H2,1H3/t29-,30-,31-,35+/m0/s1
InChIKeyUNKOVAJOFZDBSU-WYODCFETSA-N
XLogP6.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone with MolForge

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Related Compounds

6-benzoyl-7-(4-methylphenyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732404
(6R,7S)-6-benzoyl-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 122396813
(5S,6R,7R,8S)-6-(4-fluorobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 125118304
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-phenylspiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98363411
(5R,6R,7R,8R)-6-(4-fluorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,11'-indeno[1,2-b]quinoxaline]
CID 139177650
CID 101427809
CID 101427809
6-(3-bromobenzoyl)-7-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 154732412
CID 139085462
CID 139085462
ethyl (1R,2S,3R)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403698
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
ethyl (1R,2S,3R)-3-(4-bromobenzoyl)spiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403699
7-(3-nitrophenyl)-6-(pyridine-4-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 44666745

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone (CID 139084211) is (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone is Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3CCCN3[C@]23c2ccccc2-c2nc4ccccc4nc23)cc1.
What is the InChIKey of (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone?
The InChIKey is UNKOVAJOFZDBSU-WYODCFETSA-N. The full InChI is InChI=1S/C35H29N3O/c1-22-17-19-24(20-18-22)33(39)31-30(23-10-3-2-4-11-23)29-16-9-21-38(29)35(31)26-13-6-5-12-25(26)32-34(35)37-28-15-8-7-14-27(28)36-32/h2-8,10-15,17-20,29-31H,9,16,21H2,1H3/t29-,30-,31-,35+/m0/s1.
What are the key properties of (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone?
(4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone has a molecular weight of 507.64 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(1S,2R,3S,8S)-1-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,11'-indeno[1,2-b]quinoxaline]-2-yl]methanone is sourced from PubChem (CID 139084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).