4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C22H28N2O4 — CID 2288100

IUPAC4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-28-17-12-8-15(9-13-17)23-20(25)14-6-10-16(11-7-14)24-21(26)18-4-2-3-5-19(18)22(24)27/h8-9,12-14,16,18-19H,2-7,10-11H2,1H3,(H,23,25)/t14?,16?,18-,19-/m1/s1
InChIKeyHAHYNVPFDHIPGT-IZVXFFJCSA-N
MW384.48 g/mol
LogP3.37
Rot. Bonds4

About 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 2288100) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID2288100
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1
InChIInChI=1S/C22H28N2O4/c1-28-17-12-8-15(9-13-17)23-20(25)14-6-10-16(11-7-14)24-21(26)18-4-2-3-5-19(18)22(24)27/h8-9,12-14,16,18-19H,2-7,10-11H2,1H3,(H,23,25)/t14?,16?,18-,19-/m1/s1
InChIKeyHAHYNVPFDHIPGT-IZVXFFJCSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

1-N-cyclopentyl-4-N-(4-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109145869
N-(4-methoxyphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145697
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
4-amino-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928395
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
1-(cyclobutanecarbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 113007524
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-(4-methoxyphenyl)-1-(1-propanoylpiperidin-4-yl)piperidine-4-carboxamide
CID 42881212
4-N-(4-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144385
3-amino-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 66030664
1-N-(4-methoxyphenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150432

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 2288100) is 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1.
What is the InChIKey of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is HAHYNVPFDHIPGT-IZVXFFJCSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-28-17-12-8-15(9-13-17)23-20(25)14-6-10-16(11-7-14)24-21(26)18-4-2-3-5-19(18)22(24)27/h8-9,12-14,16,18-19H,2-7,10-11H2,1H3,(H,23,25)/t14?,16?,18-,19-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2288100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).