(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H25N3O4 — CID 99736654

IUPAC(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25N3O4/c32-27-22-13-7-8-14-23(22)28(33)30(27)21-15-16-24(26(18-21)31(34)35)29-25(20-11-5-2-6-12-20)17-19-9-3-1-4-10-19/h1-12,15-16,18,22-23,25,29H,13-14,17H2/t22-,23-,25+/m1/s1
InChIKeyNAVYTIZMNSCMAS-OYRHQHFDSA-N
MW467.53 g/mol
LogP5.45
Rot. Bonds7

About (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99736654) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99736654
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25N3O4/c32-27-22-13-7-8-14-23(22)28(33)30(27)21-15-16-24(26(18-21)31(34)35)29-25(20-11-5-2-6-12-20)17-19-9-3-1-4-10-19/h1-12,15-16,18,22-23,25,29H,13-14,17H2/t22-,23-,25+/m1/s1
InChIKeyNAVYTIZMNSCMAS-OYRHQHFDSA-N
XLogP5.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,6R,7R)-4-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775262
(3aS,7aS)-2-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365294
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aR,7aR)-2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963
(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92697417
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
2-[4-(3-chloro-4-methoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4117666
(3aS,7aS)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365141
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99736654) is (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NAVYTIZMNSCMAS-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H25N3O4/c32-27-22-13-7-8-14-23(22)28(33)30(27)21-15-16-24(26(18-21)31(34)35)29-25(20-11-5-2-6-12-20)17-19-9-3-1-4-10-19/h1-12,15-16,18,22-23,25,29H,13-14,17H2/t22-,23-,25+/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 467.53 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99736654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).