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

C27H32N4O4 — CID 98612794

IUPAC(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C27H32N4O4/c1-17-7-9-21-22(15-17)27(33)30(26(21)32)20-8-10-24(25(16-20)31(34)35)29-13-11-28(12-14-29)23-6-4-5-18(2)19(23)3/h4-6,8,10,16-17,21-22H,7,9,11-15H2,1-3H3/t17-,21-,22-/m1/s1
InChIKeyQAKNSTNBOVSOCK-ZPMCFJSWSA-N
MW476.58 g/mol
LogP4.46
Rot. Bonds4

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

(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98612794) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98612794
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C27H32N4O4/c1-17-7-9-21-22(15-17)27(33)30(26(21)32)20-8-10-24(25(16-20)31(34)35)29-13-11-28(12-14-29)23-6-4-5-18(2)19(23)3/h4-6,8,10,16-17,21-22H,7,9,11-15H2,1-3H3/t17-,21-,22-/m1/s1
InChIKeyQAKNSTNBOVSOCK-ZPMCFJSWSA-N
XLogP4.46
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.46
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 (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(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
(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
(3S)-1-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365151
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
(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,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
(3aR,5S,7aR)-2-(3,4-dimethylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7124718
(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
(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 (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98612794) is (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(N2CCN(c3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QAKNSTNBOVSOCK-ZPMCFJSWSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-17-7-9-21-22(15-17)27(33)30(26(21)32)20-8-10-24(25(16-20)31(34)35)29-13-11-28(12-14-29)23-6-4-5-18(2)19(23)3/h4-6,8,10,16-17,21-22H,7,9,11-15H2,1-3H3/t17-,21-,22-/m1/s1.
What are the key properties of (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 476.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98612794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).