N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide

C28H26N2O2 — CID 101274208

IUPACN,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2C2(C=CCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N2O2/c31-26(29-19-21-11-3-1-4-12-21)25-23-15-7-8-16-24(23)28(17-9-10-18-28)27(32)30(25)20-22-13-5-2-6-14-22/h1-9,11-17,25H,10,18-20H2,(H,29,31)
InChIKeyJHEKJVLSTDERCC-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.67
Rot. Bonds5

About N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide

N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide (PubChem CID 101274208) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide.

Molecular Properties

Compound NameN,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide
PubChem CID101274208
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC NameN,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide
SMILESO=C(NCc1ccccc1)C1c2ccccc2C2(C=CCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N2O2/c31-26(29-19-21-11-3-1-4-12-21)25-23-15-7-8-16-24(23)28(17-9-10-18-28)27(32)30(25)20-22-13-5-2-6-14-22/h1-9,11-17,25H,10,18-20H2,(H,29,31)
InChIKeyJHEKJVLSTDERCC-UHFFFAOYSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide with MolForge

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Related Compounds

(4S,5S)-4-N,5-N,1,3-tetrabenzyl-2-oxoimidazolidine-4,5-dicarboxamide
CID 98456274
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
1-(benzylcarbamoyl)cyclopent-2-ene-1-carboxylic acid
CID 91059138
N-[(3-chlorophenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772752
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312
N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772206
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465
N-[(3-chlorophenyl)methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 24967382
(2R,5S)-N,3-dibenzyl-4-oxo-3,10-diazatricyclo[5.2.1.01,5]decane-2-carboxamide
CID 177279997

Frequently Asked Questions

What is the IUPAC name of N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide?
The IUPAC name of N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide (CID 101274208) is N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide.
What is the SMILES notation for N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide?
The canonical SMILES for N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide is O=C(NCc1ccccc1)C1c2ccccc2C2(C=CCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide?
The InChIKey is JHEKJVLSTDERCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c31-26(29-19-21-11-3-1-4-12-21)25-23-15-7-8-16-24(23)28(17-9-10-18-28)27(32)30(25)20-22-13-5-2-6-14-22/h1-9,11-17,25H,10,18-20H2,(H,29,31).
What are the key properties of N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide?
N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dibenzyl-3-oxospiro[1H-isoquinoline-4,3'-cyclopentene]-1-carboxamide is sourced from PubChem (CID 101274208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).