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

C25H28N4O4 — CID 15998527

IUPAC2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N4O4/c30-24-20-8-4-5-9-21(20)25(31)28(24)19-10-11-22(23(16-19)29(32)33)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,20-21H,4-5,8-9,12-15,17H2
InChIKeyPWDCNNICAHPELG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.60
Rot. Bonds5

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

2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15998527) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID15998527
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N4O4/c30-24-20-8-4-5-9-21(20)25(31)28(24)19-10-11-22(23(16-19)29(32)33)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,20-21H,4-5,8-9,12-15,17H2
InChIKeyPWDCNNICAHPELG-UHFFFAOYSA-N
XLogP3.60
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.60
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'}

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Related Compounds

(3aR,7aR)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697379
(3aS,5R,7aS)-2-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612831
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
(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228001
(3aR,7aS)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98227999
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
(3aR,7aS)-2-[3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228068
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
(3aS,7aS)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365141

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15998527) is 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PWDCNNICAHPELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-24-20-8-4-5-9-21(20)25(31)28(24)19-10-11-22(23(16-19)29(32)33)27-14-12-26(13-15-27)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,16,20-21H,4-5,8-9,12-15,17H2.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 448.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15998527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).