methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate

C21H22N2O4 — CID 53262733

IUPACmethyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@]45CC[C@]12C(C5)C(=O)O3
InChIInChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15?,19-,20-,21-/m1/s1
InChIKeyGLOIILVAVSJIEX-CGOCWMEESA-N
MW366.42 g/mol
LogP2.58
Rot. Bonds

About methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate

methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate (PubChem CID 53262733) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
PubChem CID53262733
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@]45CC[C@]12C(C5)C(=O)O3
InChIInChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15?,19-,20-,21-/m1/s1
InChIKeyGLOIILVAVSJIEX-CGOCWMEESA-N
XLogP2.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate 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

trimethyl (1R,9S,16S,18S)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate
CID 162894877
methyl (1R,9R,12R,19S)-4,5-dimethoxy-8,16-diazahexacyclo[10.6.2.01,9.02,7.09,19.012,16]icosa-2,4,6,13-tetraene-8-carboxylate
CID 11280506
trimethyl (1R,9S,16R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate
CID 162946749
trimethyl 2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-triene-2,9,18-tricarboxylate
CID 75995916
dimethyl (1R,9S,16R,19R,20S)-21-oxo-2,12-diazahexacyclo[10.6.2.19,16.01,9.03,8.016,20]henicosa-3,5,7-triene-2,19-dicarboxylate
CID 163014698
dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate
CID 102376667
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141
dimethyl (1R,16R,18R,21S)-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 134716688
methyl (12S,13R,16S,18R)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
CID 51055153
dimethyl (1R,9S,12R)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate
CID 146160086
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
methyl (1R,9R,12E,17R)-12-ethylidene-17-triethylsilyloxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.09,14]octadeca-2,4,6-triene-8-carboxylate
CID 134839222

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate?
The IUPAC name of methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate (CID 53262733) is methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate.
What is the SMILES notation for methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate?
The canonical SMILES for methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate is COC(=O)N1c2ccccc2[C@]23CCN4CC=C[C@]45CC[C@]12C(C5)C(=O)O3.
What is the InChIKey of methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate?
The InChIKey is GLOIILVAVSJIEX-CGOCWMEESA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15?,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate?
methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate is sourced from PubChem (CID 53262733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).