N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide

C22H27N3O4 — CID 55711571

IUPACN-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H27N3O4/c1-13-6-9-15(23-20(27)14-7-8-14)12-18(13)24-19(26)10-11-25-21(28)16-4-2-3-5-17(16)22(25)29/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3,(H,23,27)(H,24,26)
InChIKeyAZYMNMWQCRXFMZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.85
Rot. Bonds6

About N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide

N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide (PubChem CID 55711571) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide
PubChem CID55711571
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H27N3O4/c1-13-6-9-15(23-20(27)14-7-8-14)12-18(13)24-19(26)10-11-25-21(28)16-4-2-3-5-17(16)22(25)29/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3,(H,23,27)(H,24,26)
InChIKeyAZYMNMWQCRXFMZ-UHFFFAOYSA-N
XLogP2.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[3-(2-oxo-1-pyridinyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 87001216
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide
CID 2641877
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 9107009
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide (CID 55711571) is N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The InChIKey is AZYMNMWQCRXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-6-9-15(23-20(27)14-7-8-14)12-18(13)24-19(26)10-11-25-21(28)16-4-2-3-5-17(16)22(25)29/h6,9,12,14,16-17H,2-5,7-8,10-11H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide?
N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55711571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).