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

C23H26N2O5 — CID 163014698

IUPACdimethyl (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
SMILESCOC(=O)[C@@H]1[C@@H]2N3CCC[C@@]24CC[C@@]12N(C(=O)OC)c1ccccc1[C@]2(CC3)C4=O
InChIInChI=1S/C23H26N2O5/c1-29-18(26)16-17-21-8-5-12-24(17)13-11-22(19(21)27)14-6-3-4-7-15(14)25(20(28)30-2)23(16,22)10-9-21/h3-4,6-7,16-17H,5,8-13H2,1-2H3/t16-,17-,21+,22+,23+/m0/s1
InChIKeyHDHSIDMPAOUGRJ-FIVLCTCKSA-N
MW410.47 g/mol
LogP2.27
Rot. Bonds1

About 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

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 (PubChem CID 163014698) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID163014698
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@H]1[C@@H]2N3CCC[C@@]24CC[C@@]12N(C(=O)OC)c1ccccc1[C@]2(CC3)C4=O
InChIInChI=1S/C23H26N2O5/c1-29-18(26)16-17-21-8-5-12-24(17)13-11-22(19(21)27)14-6-3-4-7-15(14)25(20(28)30-2)23(16,22)10-9-21/h3-4,6-7,16-17H,5,8-13H2,1-2H3/t16-,17-,21+,22+,23+/m0/s1
InChIKeyHDHSIDMPAOUGRJ-FIVLCTCKSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (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
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 (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
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
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
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,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
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021
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
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
dimethyl (1R,9R,16R,18S,21S)-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 162993664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H]2N3CCC[C@@]24CC[C@@]12N(C(=O)OC)c1ccccc1[C@]2(CC3)C4=O.
What is the InChIKey of 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?
The InChIKey is HDHSIDMPAOUGRJ-FIVLCTCKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-18(26)16-17-21-8-5-12-24(17)13-11-22(19(21)27)14-6-3-4-7-15(14)25(20(28)30-2)23(16,22)10-9-21/h3-4,6-7,16-17H,5,8-13H2,1-2H3/t16-,17-,21+,22+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.47 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163014698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).