N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide

C28H24N2O3 — CID 98203813

IUPACN-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C28H24N2O3/c31-24(18-19-10-4-1-5-11-19)29-30-27(32)25-22(20-12-6-2-7-13-20)16-17-23(26(25)28(30)33)21-14-8-3-9-15-21/h1-17,22-23,25-26H,18H2,(H,29,31)/t22-,23+,25+,26-
InChIKeyDOCSXCUUPHNBIH-DXQXWHQDSA-N
MW436.51 g/mol
LogP4.00
Rot. Bonds5

About N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide

N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide (PubChem CID 98203813) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide
PubChem CID98203813
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC NameN-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1
InChIInChI=1S/C28H24N2O3/c31-24(18-19-10-4-1-5-11-19)29-30-27(32)25-22(20-12-6-2-7-13-20)16-17-23(26(25)28(30)33)21-14-8-3-9-15-21/h1-17,22-23,25-26H,18H2,(H,29,31)/t22-,23+,25+,26-
InChIKeyDOCSXCUUPHNBIH-DXQXWHQDSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-phenylacetamide
CID 6543642
N-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)-2-phenylacetamide
CID 2856874
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide
CID 6554138
4-bromo-N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 3120280
N-[(3aS,4R,7S,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]adamantane-1-carboxamide
CID 98345048
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
CID 4182893
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
CID 51571769
N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
CID 124836631
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-naphthalen-1-ylacetamide
CID 124718769
N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-pyridin-4-ylacetamide
CID 11438688
N-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-phenylacetamide
CID 3694017

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide (CID 98203813) is N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@@H]2c1ccccc1.
What is the InChIKey of N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide?
The InChIKey is DOCSXCUUPHNBIH-DXQXWHQDSA-N. The full InChI is InChI=1S/C28H24N2O3/c31-24(18-19-10-4-1-5-11-19)29-30-27(32)25-22(20-12-6-2-7-13-20)16-17-23(26(25)28(30)33)21-14-8-3-9-15-21/h1-17,22-23,25-26H,18H2,(H,29,31)/t22-,23+,25+,26-.
What are the key properties of N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide?
N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide has a molecular weight of 436.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 98203813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).