(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H22N4O6 — CID 92697437

IUPAC(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22N4O6/c28-21-16-4-1-2-5-17(16)22(29)26(21)15-7-8-18(19(14-15)27(31)32)24-9-11-25(12-10-24)23(30)20-6-3-13-33-20/h1-3,6-8,13-14,16-17H,4-5,9-12H2/t16-,17-/m0/s1
InChIKeyFIGMEAJXAVHACO-IRXDYDNUSA-N
MW450.45 g/mol
LogP2.61
Rot. Bonds4

About (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 92697437) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID92697437
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H22N4O6/c28-21-16-4-1-2-5-17(16)22(29)26(21)15-7-8-18(19(14-15)27(31)32)24-9-11-25(12-10-24)23(30)20-6-3-13-33-20/h1-3,6-8,13-14,16-17H,4-5,9-12H2/t16-,17-/m0/s1
InChIKeyFIGMEAJXAVHACO-IRXDYDNUSA-N
XLogP2.61
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-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

Related Compounds

2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3372370
(3aS,7aS)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98365141
N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 17285750
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
(3aR,7aR)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697379
[4-(2-chloro-4-pyrrol-1-ylphenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91674750
4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
CID 7101777
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 92697437) is (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1ccco1)N1CCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FIGMEAJXAVHACO-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H22N4O6/c28-21-16-4-1-2-5-17(16)22(29)26(21)15-7-8-18(19(14-15)27(31)32)24-9-11-25(12-10-24)23(30)20-6-3-13-33-20/h1-3,6-8,13-14,16-17H,4-5,9-12H2/t16-,17-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 450.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 92697437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).