[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C28H30N2O6 — CID 34930757

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C2CC2)cc1
InChIInChI=1S/C28H30N2O6/c1-35-22-12-7-18(8-13-22)16-29(20-10-11-20)25(31)17-36-28(34)19-9-14-23-24(15-19)27(33)30(26(23)32)21-5-3-2-4-6-21/h7-9,12-15,20-21H,2-6,10-11,16-17H2,1H3
InChIKeyMSGUUKQJRVXUJQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.97
Rot. Bonds8

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 34930757) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID34930757
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C2CC2)cc1
InChIInChI=1S/C28H30N2O6/c1-35-22-12-7-18(8-13-22)16-29(20-10-11-20)25(31)17-36-28(34)19-9-14-23-24(15-19)27(33)30(26(23)32)21-5-3-2-4-6-21/h7-9,12-15,20-21H,2-6,10-11,16-17H2,1H3
InChIKeyMSGUUKQJRVXUJQ-UHFFFAOYSA-N
XLogP3.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 2639465
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179691
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
[2-(4-bromophenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216414
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 34579944
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42985777
[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 51467731

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 34930757) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is COc1ccc(CN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MSGUUKQJRVXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-35-22-12-7-18(8-13-22)16-29(20-10-11-20)25(31)17-36-28(34)19-9-14-23-24(15-19)27(33)30(26(23)32)21-5-3-2-4-6-21/h7-9,12-15,20-21H,2-6,10-11,16-17H2,1H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 34930757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).