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

C23H26N2O5 — CID 162948062

IUPACdimethyl (1R,9S,16S)-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=C[C@H]2CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@@]14CC2
InChIInChI=1S/C23H26N2O5/c1-29-19(26)17-14-15-6-5-12-24-13-11-22(20(24)27)16-7-3-4-8-18(16)25(21(28)30-2)23(17,22)10-9-15/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/t15-,22+,23-/m0/s1
InChIKeyGZEQXORDSOHJSB-BJQRDSPESA-N
MW410.47 g/mol
LogP2.79
Rot. Bonds1

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

dimethyl (1R,9S,16S)-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 162948062) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is dimethyl (1R,9S,16S)-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 (1R,9S,16S)-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
PubChem CID162948062
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl (1R,9S,16S)-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=C[C@H]2CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@@]14CC2
InChIInChI=1S/C23H26N2O5/c1-29-19(26)17-14-15-6-5-12-24-13-11-22(20(24)27)16-7-3-4-8-18(16)25(21(28)30-2)23(17,22)10-9-15/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/t15-,22+,23-/m0/s1
InChIKeyGZEQXORDSOHJSB-BJQRDSPESA-N
XLogP2.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,9S,16S)-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

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Related Compounds

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CID 71605850
methyl (1R,12S,19S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10594158

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,9S,16S)-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 (1R,9S,16S)-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate (CID 162948062) is dimethyl (1R,9S,16S)-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 (1R,9S,16S)-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 (1R,9S,16S)-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=C[C@H]2CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@@]14CC2.
What is the InChIKey of dimethyl (1R,9S,16S)-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 GZEQXORDSOHJSB-BJQRDSPESA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-19(26)17-14-15-6-5-12-24-13-11-22(20(24)27)16-7-3-4-8-18(16)25(21(28)30-2)23(17,22)10-9-15/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/t15-,22+,23-/m0/s1.
What are the key properties of dimethyl (1R,9S,16S)-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate?
dimethyl (1R,9S,16S)-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 410.47 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,9S,16S)-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 162948062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).