methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate

C31H32N2O3 — CID 67916083

IUPACmethyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate
SMILESCOC(=O)C/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C31H32N2O3/c1-36-30(35)20-32-29(19-23-11-5-2-6-12-23)33-21-26-27(22-33)31(18-17-28(26)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-22H2,1H3/b32-29-
InChIKeyBQDCWHCTTQGKJD-OVXWJCGASA-N
MW480.61 g/mol
LogP4.70
Rot. Bonds6

About methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate

methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate (PubChem CID 67916083) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate
PubChem CID67916083
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namemethyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate
SMILESCOC(=O)C/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C31H32N2O3/c1-36-30(35)20-32-29(19-23-11-5-2-6-12-23)33-21-26-27(22-33)31(18-17-28(26)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-22H2,1H3/b32-29-
InChIKeyBQDCWHCTTQGKJD-OVXWJCGASA-N
XLogP4.70
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915795
(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843226
(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843241
7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916054
2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916021
(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843232
methyl 2-[[1-(dimethylamino)-2-phenylethylidene]amino]acetate
CID 134893890
2-(1-ethoxy-2-phenylethylidene)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-ium-4-one tetrafluoroborate
CID 86745792
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 67804680
methyl (3aS,7aS)-2-benzyl-4-hydroxy-7-oxo-4-phenyl-3,5,6,7a-tetrahydro-1H-isoindole-3a-carboxylate
CID 10643438
(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
CID 22843247
CID 172801156
CID 172801156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate?
The IUPAC name of methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate (CID 67916083) is methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate?
The canonical SMILES for methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate is COC(=O)C/N=C(/Cc1ccccc1)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate?
The InChIKey is BQDCWHCTTQGKJD-OVXWJCGASA-N. The full InChI is InChI=1S/C31H32N2O3/c1-36-30(35)20-32-29(19-23-11-5-2-6-12-23)33-21-26-27(22-33)31(18-17-28(26)34,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,26-27H,17-22H2,1H3/b32-29-.
What are the key properties of methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate?
methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate has a molecular weight of 480.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate is sourced from PubChem (CID 67916083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).