5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H32N2O4 — CID 140733600

IUPAC5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(N2C(=O)C3CCC(C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1
InChIInChI=1S/C23H32N2O4/c1-12-3-2-4-15(9-12)25-22(28)17-8-6-14(11-19(17)23(25)29)13-5-7-16-18(10-13)21(27)24-20(16)26/h12-19H,2-11H2,1H3,(H,24,26,27)
InChIKeySBZATMMZMIDQCV-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.66
Rot. Bonds2

About 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 140733600) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID140733600
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(N2C(=O)C3CCC(C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1
InChIInChI=1S/C23H32N2O4/c1-12-3-2-4-15(9-12)25-22(28)17-8-6-14(11-19(17)23(25)29)13-5-7-16-18(10-13)21(27)24-20(16)26/h12-19H,2-11H2,1H3,(H,24,26,27)
InChIKeySBZATMMZMIDQCV-UHFFFAOYSA-N
XLogP2.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 140733600) is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCCC(N2C(=O)C3CCC(C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1.
What is the InChIKey of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SBZATMMZMIDQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-12-3-2-4-15(9-12)25-22(28)17-8-6-14(11-19(17)23(25)29)13-5-7-16-18(10-13)21(27)24-20(16)26/h12-19H,2-11H2,1H3,(H,24,26,27).
What are the key properties of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 400.52 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 140733600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).