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

C24H32N2O5 — CID 140733601

IUPAC5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(N2C(=O)C3CCC(C(=O)C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1
InChIInChI=1S/C24H32N2O5/c1-12-3-2-4-15(9-12)26-23(30)17-8-6-14(11-19(17)24(26)31)20(27)13-5-7-16-18(10-13)22(29)25-21(16)28/h12-19H,2-11H2,1H3,(H,25,28,29)
InChIKeyJVZLHJYYOQSQJA-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.22
Rot. Bonds3

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

5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 140733601) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-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-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID140733601
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(N2C(=O)C3CCC(C(=O)C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1
InChIInChI=1S/C24H32N2O5/c1-12-3-2-4-15(9-12)26-23(30)17-8-6-14(11-19(17)24(26)31)20(27)13-5-7-16-18(10-13)22(29)25-21(16)28/h12-19H,2-11H2,1H3,(H,25,28,29)
InChIKeyJVZLHJYYOQSQJA-UHFFFAOYSA-N
XLogP2.22
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-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-hexahydroisoindole-5-carbonyl)-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-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 140733601) is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-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-hexahydroisoindole-5-carbonyl)-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-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCCC(N2C(=O)C3CCC(C(=O)C4CCC5C(=O)NC(=O)C5C4)CC3C2=O)C1.
What is the InChIKey of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is JVZLHJYYOQSQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-12-3-2-4-15(9-12)26-23(30)17-8-6-14(11-19(17)24(26)31)20(27)13-5-7-16-18(10-13)22(29)25-21(16)28/h12-19H,2-11H2,1H3,(H,25,28,29).
What are the key properties of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carbonyl)-2-(3-methylcyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 140733601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).