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

C23H29N3O4 — CID 15995030

IUPAC2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(NCCC4=CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C23H29N3O4/c1-15-7-9-18-19(13-15)23(28)25(22(18)27)17-8-10-20(21(14-17)26(29)30)24-12-11-16-5-3-2-4-6-16/h5,8,10,14-15,18-19,24H,2-4,6-7,9,11-13H2,1H3
InChIKeyCCQQOTBPMUURGU-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.82
Rot. Bonds6

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

2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15995030) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID15995030
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(NCCC4=CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C23H29N3O4/c1-15-7-9-18-19(13-15)23(28)25(22(18)27)17-8-10-20(21(14-17)26(29)30)24-12-11-16-5-3-2-4-6-16/h5,8,10,14-15,18-19,24H,2-4,6-7,9,11-13H2,1H3
InChIKeyCCQQOTBPMUURGU-UHFFFAOYSA-N
XLogP4.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365254
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100893616
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aR,7aR)-2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 46374463
5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15995030) is 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(NCCC4=CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1.
What is the InChIKey of 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CCQQOTBPMUURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-7-9-18-19(13-15)23(28)25(22(18)27)17-8-10-20(21(14-17)26(29)30)24-12-11-16-5-3-2-4-6-16/h5,8,10,14-15,18-19,24H,2-4,6-7,9,11-13H2,1H3.
What are the key properties of 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 411.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15995030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).