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

C22H21N3O6 — CID 92697417

IUPAC(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O6/c1-30-19-10-7-13(11-20(19)31-2)23-17-9-8-14(12-18(17)25(28)29)24-21(26)15-5-3-4-6-16(15)22(24)27/h3-4,7-12,15-16,23H,5-6H2,1-2H3/t15-,16-/m1/s1
InChIKeyJDCJZUOWUUAPOF-HZPDHXFCSA-N
MW423.43 g/mol
LogP3.81
Rot. Bonds6

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

(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 92697417) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID92697417
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O6/c1-30-19-10-7-13(11-20(19)31-2)23-17-9-8-14(12-18(17)25(28)29)24-21(26)15-5-3-4-6-16(15)22(24)27/h3-4,7-12,15-16,23H,5-6H2,1-2H3/t15-,16-/m1/s1
InChIKeyJDCJZUOWUUAPOF-HZPDHXFCSA-N
XLogP3.81
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyanilino)-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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 92697417) is (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(Nc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JDCJZUOWUUAPOF-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-30-19-10-7-13(11-20(19)31-2)23-17-9-8-14(12-18(17)25(28)29)24-21(26)15-5-3-4-6-16(15)22(24)27/h3-4,7-12,15-16,23H,5-6H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 423.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(3,4-dimethoxyanilino)-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 92697417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).