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

C26H28N4O5 — CID 98364861

IUPAC(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H28N4O5/c1-17(31)18-6-8-19(9-7-18)27-12-14-28(15-13-27)23-11-10-20(16-24(23)30(34)35)29-25(32)21-4-2-3-5-22(21)26(29)33/h6-11,16,21-22H,2-5,12-15H2,1H3/t21-,22-/m0/s1
InChIKeyKDGWMUMCSSWUDP-VXKWHMMOSA-N
MW476.53 g/mol
LogP3.80
Rot. Bonds5

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

(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98364861) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98364861
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H28N4O5/c1-17(31)18-6-8-19(9-7-18)27-12-14-28(15-13-27)23-11-10-20(16-24(23)30(34)35)29-25(32)21-4-2-3-5-22(21)26(29)33/h6-11,16,21-22H,2-5,12-15H2,1H3/t21-,22-/m0/s1
InChIKeyKDGWMUMCSSWUDP-VXKWHMMOSA-N
XLogP3.80
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.80
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': '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-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124772623
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(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
(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,7aR)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697379
(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
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
(3aS,7aS)-2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364858
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3332366
(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 92697390
(3aR,5R,7aS)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98337385
(3aR,7aR)-2-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98228058

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98364861) is (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KDGWMUMCSSWUDP-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17(31)18-6-8-19(9-7-18)27-12-14-28(15-13-27)23-11-10-20(16-24(23)30(34)35)29-25(32)21-4-2-3-5-22(21)26(29)33/h6-11,16,21-22H,2-5,12-15H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 476.53 g/mol, XLogP of 3.80, 5 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-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).