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

C24H26N2O7 — CID 162946749

IUPACtrimethyl (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
SMILESCOC(=O)C1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3
InChIInChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23-,24-/m1/s1
InChIKeyVOHFPFMHDXIAOK-LRMJJUBBSA-N
MW454.48 g/mol
LogP1.94
Rot. Bonds2

About 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

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 (PubChem CID 162946749) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID162946749
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Nametrimethyl (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
SMILESCOC(=O)C1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3
InChIInChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23-,24-/m1/s1
InChIKeyVOHFPFMHDXIAOK-LRMJJUBBSA-N
XLogP1.94
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
trimethyl 2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7-triene-2,9,18-tricarboxylate
CID 75995916
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
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 (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 (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 (9R,15R,18R,21R)-2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213097
methyl 2-acetyl-15-acetyloxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 540038
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 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,15R,16S,18R,21R)-15-methoxy-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 101287774
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C[C@]23C=CC(=O)N2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3.
What is the InChIKey of 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?
The InChIKey is VOHFPFMHDXIAOK-LRMJJUBBSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-31-19(28)16-14-22-9-8-18(27)25(22)13-12-23(20(29)32-2)15-6-4-5-7-17(15)26(21(30)33-3)24(16,23)11-10-22/h4-9,16H,10-14H2,1-3H3/t16?,22-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.48 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162946749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).