dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate

C23H26N2O6 — CID 11475834

IUPACdimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
SMILESCOC(=O)C1=CC2(O)CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2
InChIInChI=1S/C23H26N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-4,6-7,14,29H,5,8-13H2,1-2H3/t21?,22-,23-/m1/s1
InChIKeyCTDOYMUKENYJJU-XMCWYHTOSA-N
MW426.47 g/mol
LogP1.90
Rot. Bonds1

About dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate

dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate (PubChem CID 11475834) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
PubChem CID11475834
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namedimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
SMILESCOC(=O)C1=CC2(O)CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2
InChIInChI=1S/C23H26N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-4,6-7,14,29H,5,8-13H2,1-2H3/t21?,22-,23-/m1/s1
InChIKeyCTDOYMUKENYJJU-XMCWYHTOSA-N
XLogP1.90
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate 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

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 (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
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
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 (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate
CID 134967855
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 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
methyl (1R,5S)-5-hydroxy-13-oxo-2,12-diazatetracyclo[10.4.0.01,5.06,11]hexadeca-6,8,10-triene-2-carboxylate
CID 134953733
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
1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013235
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate (CID 11475834) is dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate is COC(=O)C1=CC2(O)CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2.
What is the InChIKey of dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate?
The InChIKey is CTDOYMUKENYJJU-XMCWYHTOSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-4,6-7,14,29H,5,8-13H2,1-2H3/t21?,22-,23-/m1/s1.
What are the key properties of dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate?
dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate has a molecular weight of 426.47 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate is sourced from PubChem (CID 11475834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).