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

C23H26N2O6 — CID 146160086

IUPACdimethyl (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
SMILESCOC(=O)N1c2ccccc2[C@]23CC(=O)C[C@@]4(CCCN(C=O)C42)CC[C@]13C(=O)OC
InChIInChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18?,21-,22-,23-/m1/s1
InChIKeyOMANQXKGUWJXTD-CXMSKUKXSA-N
MW426.47 g/mol
LogP2.19
Rot. Bonds2

About 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

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 (PubChem CID 146160086) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID146160086
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namedimethyl (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
SMILESCOC(=O)N1c2ccccc2[C@]23CC(=O)C[C@@]4(CCCN(C=O)C42)CC[C@]13C(=O)OC
InChIInChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18?,21-,22-,23-/m1/s1
InChIKeyOMANQXKGUWJXTD-CXMSKUKXSA-N
XLogP2.19
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 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,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 (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 tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
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
methyl (1R,9R,11R,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 11190267
dimethyl (1R,9S,14S)-14-ethenyl-8-methyl-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6-triene-16,16-dicarboxylate
CID 11824795
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,4S,15R,16S,18S,19R)-18-ethoxy-20-oxo-8,10-dioxa-5,17-diazaheptacyclo[15.4.3.01,16.04,15.06,14.07,11.015,19]tetracosa-6(14),7(11),12-triene-4,5-dicarboxylate
CID 15867480
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1c2ccccc2[C@]23CC(=O)C[C@@]4(CCCN(C=O)C42)CC[C@]13C(=O)OC.
What is the InChIKey of 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?
The InChIKey is OMANQXKGUWJXTD-CXMSKUKXSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18?,21-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.47 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146160086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).