2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C28H28N2O2 — CID 67915941

IUPAC2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESNc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C28H28N2O2/c29-25-14-8-7-9-20(25)17-27(32)30-18-23-24(19-30)28(16-15-26(23)31,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,23-24H,15-19,29H2
InChIKeyDEAFZVLRGRZCMH-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.24
Rot. Bonds4

About 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 67915941) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID67915941
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESNc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C28H28N2O2/c29-25-14-8-7-9-20(25)17-27(32)30-18-23-24(19-30)28(16-15-26(23)31,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,23-24H,15-19,29H2
InChIKeyDEAFZVLRGRZCMH-UHFFFAOYSA-N
XLogP4.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one with MolForge

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Related Compounds

DR-4004
CID 9843179
Adamantanyl indolinyl ketone
CID 3579176
2a-[4-(4-Acetyl-4-phenyl-piperidyl)butyl]-2a,3,4,5-tetrahydrobenz[cd]indole-2(1H)-one
CID 10895284
2a-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11025847
2a-[4-(4-Phenylpiperidin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 11047374
1'-[(1R)-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indol]-2'(1'H)-one
CID 16038376
1-adamantyl-(3,3-dimethyl-2H-indol-1-yl)methanone
CID 71559524
1-[4-(2-Oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)butyl]-4-phenylpiperidine-4-carboxamide
CID 11133795
(2aR)-2a-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
CID 44276598
[2-(Aminomethyl)-1,3-diphenylcyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 44449400
[2-(Aminomethyl)-1-phenylcyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 44449465
Mls002638091
CID 222715

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 67915941) is 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is Nc1ccccc1CC(=O)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is DEAFZVLRGRZCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c29-25-14-8-7-9-20(25)17-27(32)30-18-23-24(19-30)28(16-15-26(23)31,21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-14,23-24H,15-19,29H2.
What are the key properties of 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 424.54 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 67915941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).