2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H29ClN4O4 — CID 46374475

IUPAC2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C26H29ClN4O4/c1-17-2-8-21-22(14-17)26(33)30(25(21)32)20-7-9-23(24(15-20)31(34)35)29-12-10-28(11-13-29)16-18-3-5-19(27)6-4-18/h3-7,9,15,17,21-22H,2,8,10-14,16H2,1H3
InChIKeyPALKZRJFAHLFAX-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.50
Rot. Bonds5

About 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 46374475) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID46374475
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C26H29ClN4O4/c1-17-2-8-21-22(14-17)26(33)30(25(21)32)20-7-9-23(24(15-20)31(34)35)29-12-10-28(11-13-29)16-18-3-5-19(27)6-4-18/h3-7,9,15,17,21-22H,2,8,10-14,16H2,1H3
InChIKeyPALKZRJFAHLFAX-UHFFFAOYSA-N
XLogP4.50
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.50
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 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 46374475) is 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c([N+](=O)[O-])c3)C(=O)C2C1.
What is the InChIKey of 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PALKZRJFAHLFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-17-2-8-21-22(14-17)26(33)30(25(21)32)20-7-9-23(24(15-20)31(34)35)29-12-10-28(11-13-29)16-18-3-5-19(27)6-4-18/h3-7,9,15,17,21-22H,2,8,10-14,16H2,1H3.
What are the key properties of 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 497.00 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 46374475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).