methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate

C24H28N2O5 — CID 56950156

IUPACmethyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H28N2O5/c1-31-24(30)17-4-2-3-5-18(17)25-21(27)13-8-10-16(11-9-13)26-22(28)19-14-6-7-15(12-14)20(19)23(26)29/h2-5,13-16,19-20H,6-12H2,1H3,(H,25,27)/t13?,14-,15+,16?,19-,20+
InChIKeyQSMIAKLTWXXTKM-WLRAICKJSA-N
MW424.50 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate

methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate (PubChem CID 56950156) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
PubChem CID56950156
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H28N2O5/c1-31-24(30)17-4-2-3-5-18(17)25-21(27)13-8-10-16(11-9-13)26-22(28)19-14-6-7-15(12-14)20(19)23(26)29/h2-5,13-16,19-20H,6-12H2,1H3,(H,25,27)/t13?,14-,15+,16?,19-,20+
InChIKeyQSMIAKLTWXXTKM-WLRAICKJSA-N
XLogP3.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate 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

N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
methyl 4-{[(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)methyl]amino}benzoate
CID 2883026
N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 56950157
methyl 2-((4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)benzoate
CID 659300
2-[(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-amino]-benzoic acid methyl ester
CID 2883667
2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 2924783
methyl 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropan]-2-yl)benzoate
CID 3236195
2-(2,5-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)benzoate
CID 3378191
butyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3732703
isobutyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3763617
methyl 4-{[3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoyl]amino}benzoate
CID 2924545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate (CID 56950156) is methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate?
The InChIKey is QSMIAKLTWXXTKM-WLRAICKJSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-31-24(30)17-4-2-3-5-18(17)25-21(27)13-8-10-16(11-9-13)26-22(28)19-14-6-7-15(12-14)20(19)23(26)29/h2-5,13-16,19-20H,6-12H2,1H3,(H,25,27)/t13?,14-,15+,16?,19-,20+.
What are the key properties of methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate?
methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 56950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).