(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

C25H27ClN4O4 — CID 98337385

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5cccc(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H27ClN4O4/c1-16-5-7-20-21(13-16)25(32)29(24(20)31)19-6-8-22(23(15-19)30(33)34)28-11-9-27(10-12-28)18-4-2-3-17(26)14-18/h2-4,6,8,14-16,20-21H,5,7,9-13H2,1H3/t16-,20+,21-/m1/s1
InChIKeyZMVZHATUDIQZJB-TYCQWZJGSA-N
MW482.97 g/mol
LogP4.50
Rot. Bonds4

About (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

(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 (PubChem CID 98337385) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98337385
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5cccc(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H27ClN4O4/c1-16-5-7-20-21(13-16)25(32)29(24(20)31)19-6-8-22(23(15-19)30(33)34)28-11-9-27(10-12-28)18-4-2-3-17(26)14-18/h2-4,6,8,14-16,20-21H,5,7,9-13H2,1H3/t16-,20+,21-/m1/s1
InChIKeyZMVZHATUDIQZJB-TYCQWZJGSA-N
XLogP4.50
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
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'}

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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
(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
(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
(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
(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
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98612874

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCN(c5cccc(Cl)c5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is ZMVZHATUDIQZJB-TYCQWZJGSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-16-5-7-20-21(13-16)25(32)29(24(20)31)19-6-8-22(23(15-19)30(33)34)28-11-9-27(10-12-28)18-4-2-3-17(26)14-18/h2-4,6,8,14-16,20-21H,5,7,9-13H2,1H3/t16-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.97 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98337385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).