3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione

C26H29NO2 — CID 151263569

IUPAC3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione
SMILESO=C1C=C(C2CCCC(Cc3ccccc3)(Cc3ccccc3)CCC2)C(=O)N1
InChIInChI=1S/C26H29NO2/c28-24-17-23(25(29)27-24)22-13-7-15-26(16-8-14-22,18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,9-12,17,22H,7-8,13-16,18-19H2,(H,27,28,29)
InChIKeyNUVXBGCGNKQRRT-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.01
Rot. Bonds5

About 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione

3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione (PubChem CID 151263569) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione
PubChem CID151263569
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione
SMILESO=C1C=C(C2CCCC(Cc3ccccc3)(Cc3ccccc3)CCC2)C(=O)N1
InChIInChI=1S/C26H29NO2/c28-24-17-23(25(29)27-24)22-13-7-15-26(16-8-14-22,18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,9-12,17,22H,7-8,13-16,18-19H2,(H,27,28,29)
InChIKeyNUVXBGCGNKQRRT-UHFFFAOYSA-N
XLogP5.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-3-benzylcyclohexyl]methanamine
CID 154699226
(1-benzylcyclooctyl)methanamine
CID 80602159
(1-benzylcycloheptyl)methanamine
CID 65391702
5,5-dibenzyl-1,3-diazinan-2-one
CID 10978856
4,4-dibenzylpyrrolidin-2-one
CID 66107814
(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
CID 125138983
4-(1-benzylcyclobutyl)piperidine
CID 83911456
1-benzyl-2,3-dimethylcyclohexan-1-ol
CID 64754174
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
N-[(1-benzylcyclopropyl)methyl]cyclopropanamine
CID 66026239
2-[(1-benzylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977496
3-benzyl-3-prop-2-enylpiperidine
CID 123751014

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione (CID 151263569) is 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione is O=C1C=C(C2CCCC(Cc3ccccc3)(Cc3ccccc3)CCC2)C(=O)N1.
What is the InChIKey of 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione?
The InChIKey is NUVXBGCGNKQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c28-24-17-23(25(29)27-24)22-13-7-15-26(16-8-14-22,18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,9-12,17,22H,7-8,13-16,18-19H2,(H,27,28,29).
What are the key properties of 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione?
3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione has a molecular weight of 387.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dibenzylcyclooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 151263569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).