dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate

C22H24N2O5 — CID 134960523

IUPACdimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CCC(=O)N2C/C=C2/c4ccccc4N(C(=O)OC)[C@@]21CC3
InChIInChI=1S/C22H24N2O5/c1-28-19(26)16-13-21-9-7-18(25)23(21)12-8-15-14-5-3-4-6-17(14)24(20(27)29-2)22(15,16)11-10-21/h3-6,8,16H,7,9-13H2,1-2H3/b15-8-/t16-,21+,22-/m0/s1
InChIKeyVEKBODKPORFDPA-JNNOIZRLSA-N
MW396.44 g/mol
LogP2.74
Rot. Bonds1

About dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate

dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate (PubChem CID 134960523) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate
PubChem CID134960523
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namedimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CCC(=O)N2C/C=C2/c4ccccc4N(C(=O)OC)[C@@]21CC3
InChIInChI=1S/C22H24N2O5/c1-28-19(26)16-13-21-9-7-18(25)23(21)12-8-15-14-5-3-4-6-17(14)24(20(27)29-2)22(15,16)11-10-21/h3-6,8,16H,7,9-13H2,1-2H3/b15-8-/t16-,21+,22-/m0/s1
InChIKeyVEKBODKPORFDPA-JNNOIZRLSA-N
XLogP2.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate with MolForge

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Related Compounds

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methyl (1R,6R)-3-(2-chlorophenyl)-1'-methyl-2',5-dioxospiro[cyclohex-3-ene-6,3'-indole]-1-carboxylate
CID 132580980
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
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate (CID 134960523) is dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate is COC(=O)[C@@H]1C[C@]23CCC(=O)N2C/C=C2/c4ccccc4N(C(=O)OC)[C@@]21CC3.
What is the InChIKey of dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate?
The InChIKey is VEKBODKPORFDPA-JNNOIZRLSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-19(26)16-13-21-9-7-18(25)23(21)12-8-15-14-5-3-4-6-17(14)24(20(27)29-2)22(15,16)11-10-21/h3-6,8,16H,7,9-13H2,1-2H3/b15-8-/t16-,21+,22-/m0/s1.
What are the key properties of dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate?
dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,9Z,16S,18R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,9-tetraene-2,18-dicarboxylate is sourced from PubChem (CID 134960523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).