2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H30N4O4 — CID 15993431

IUPAC2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O4/c31-25-21-8-4-5-9-22(21)26(32)29(25)20-10-11-23(24(16-20)30(33)34)27-19-12-14-28(15-13-19)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,19,21-22,27H,4-5,8-9,12-15,17H2
InChIKeyFNLAKIZMSZZQKL-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.35
Rot. Bonds6

About 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15993431) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID15993431
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O4/c31-25-21-8-4-5-9-22(21)26(32)29(25)20-10-11-23(24(16-20)30(33)34)27-19-12-14-28(15-13-19)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,19,21-22,27H,4-5,8-9,12-15,17H2
InChIKeyFNLAKIZMSZZQKL-UHFFFAOYSA-N
XLogP4.35
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(1-benzylpiperidin-4-yl)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 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15993431) is 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FNLAKIZMSZZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-25-21-8-4-5-9-22(21)26(32)29(25)20-10-11-23(24(16-20)30(33)34)27-19-12-14-28(15-13-19)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,19,21-22,27H,4-5,8-9,12-15,17H2.
What are the key properties of 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 462.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15993431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).