methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate

C23H30N2O7 — CID 46697929

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N2O7/c1-30-18-9-8-14(12-19(18)31-2)17(13-21(27)32-3)24-20(26)10-11-25-22(28)15-6-4-5-7-16(15)23(25)29/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H,24,26)
InChIKeyZXTVZMIARWWYDC-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.99
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate (PubChem CID 46697929) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
PubChem CID46697929
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H30N2O7/c1-30-18-9-8-14(12-19(18)31-2)17(13-21(27)32-3)24-20(26)10-11-25-22(28)15-6-4-5-7-16(15)23(25)29/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H,24,26)
InChIKeyZXTVZMIARWWYDC-UHFFFAOYSA-N
XLogP1.99
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 11928712
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119695137
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoate
CID 46690773
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide
CID 2641877
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate (CID 46697929) is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate?
The InChIKey is ZXTVZMIARWWYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-30-18-9-8-14(12-19(18)31-2)17(13-21(27)32-3)24-20(26)10-11-25-22(28)15-6-4-5-7-16(15)23(25)29/h8-9,12,15-17H,4-7,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate has a molecular weight of 446.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate is sourced from PubChem (CID 46697929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).