4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide

C22H28N2O3 — CID 2915929

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-14-6-10-16(11-7-14)23-20(25)15-8-12-17(13-9-15)24-21(26)18-4-2-3-5-19(18)22(24)27/h6-7,10-11,15,17-19H,2-5,8-9,12-13H2,1H3,(H,23,25)
InChIKeyXTQCVZLDUXVCBI-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.67
Rot. Bonds3

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 2915929) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID2915929
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-14-6-10-16(11-7-14)23-20(25)15-8-12-17(13-9-15)24-21(26)18-4-2-3-5-19(18)22(24)27/h6-7,10-11,15,17-19H,2-5,8-9,12-13H2,1H3,(H,23,25)
InChIKeyXTQCVZLDUXVCBI-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide (CID 2915929) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCC(N3C(=O)C4CCCCC4C3=O)CC2)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is XTQCVZLDUXVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14-6-10-16(11-7-14)23-20(25)15-8-12-17(13-9-15)24-21(26)18-4-2-3-5-19(18)22(24)27/h6-7,10-11,15,17-19H,2-5,8-9,12-13H2,1H3,(H,23,25).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2915929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).