2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C29H30N2O — CID 67915795

IUPAC2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESC/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H30N2O/c1-30-28(19-22-11-5-2-6-12-22)31-20-25-26(21-31)29(18-17-27(25)32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/b30-28-
InChIKeyLVWYQGDKALRHGA-HYOGKJQXSA-N
MW422.57 g/mol
LogP5.15
Rot. Bonds4

About 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 67915795) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID67915795
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESC/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H30N2O/c1-30-28(19-22-11-5-2-6-12-22)31-20-25-26(21-31)29(18-17-27(25)32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/b30-28-
InChIKeyLVWYQGDKALRHGA-HYOGKJQXSA-N
XLogP5.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 67915795) is 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is C/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is LVWYQGDKALRHGA-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H30N2O/c1-30-28(19-22-11-5-2-6-12-22)31-20-25-26(21-31)29(18-17-27(25)32,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/b30-28-.
What are the key properties of 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 422.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 67915795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).