(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H30N4O4 — CID 92697401

IUPAC(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O4/c1-26(2)14-15-27(17-18-8-4-3-5-9-18)22-13-12-19(16-23(22)29(32)33)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20-,21+
InChIKeyQQPPRBXHGATKNV-OYRHEFFESA-N
MW450.54 g/mol
LogP3.84
Rot. Bonds8

About (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 92697401) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID92697401
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H30N4O4/c1-26(2)14-15-27(17-18-8-4-3-5-9-18)22-13-12-19(16-23(22)29(32)33)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20-,21+
InChIKeyQQPPRBXHGATKNV-OYRHEFFESA-N
XLogP3.84
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-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 (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 92697401) is (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN(C)CCN(Cc1ccccc1)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QQPPRBXHGATKNV-OYRHEFFESA-N. The full InChI is InChI=1S/C25H30N4O4/c1-26(2)14-15-27(17-18-8-4-3-5-9-18)22-13-12-19(16-23(22)29(32)33)28-24(30)20-10-6-7-11-21(20)25(28)31/h3-5,8-9,12-13,16,20-21H,6-7,10-11,14-15,17H2,1-2H3/t20-,21+.
What are the key properties of (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 450.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 92697401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).