ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate

C23H22N2O5 — CID 25102449

IUPACethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C
InChIInChI=1S/C23H22N2O5/c1-3-29-21(27)18-15-12-30-17-11-7-5-9-14(17)19(15)25-20(26)13-8-4-6-10-16(13)24-22(28)23(18,25)2/h4-11,15,18-19H,3,12H2,1-2H3,(H,24,28)/t15-,18-,19+,23-/m1/s1
InChIKeyXJWGLLSOAZGSSZ-JYISGYRJSA-N
MW406.44 g/mol
LogP2.78
Rot. Bonds2

About ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate

ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate (PubChem CID 25102449) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate.

Molecular Properties

Compound Nameethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
PubChem CID25102449
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C
InChIInChI=1S/C23H22N2O5/c1-3-29-21(27)18-15-12-30-17-11-7-5-9-14(17)19(15)25-20(26)13-8-4-6-10-16(13)24-22(28)23(18,25)2/h4-11,15,18-19H,3,12H2,1-2H3,(H,24,28)/t15-,18-,19+,23-/m1/s1
InChIKeyXJWGLLSOAZGSSZ-JYISGYRJSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The IUPAC name of ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate (CID 25102449) is ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate.
What is the SMILES notation for ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The canonical SMILES for ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate is CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C.
What is the InChIKey of ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
The InChIKey is XJWGLLSOAZGSSZ-JYISGYRJSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-29-21(27)18-15-12-30-17-11-7-5-9-14(17)19(15)25-20(26)13-8-4-6-10-16(13)24-22(28)23(18,25)2/h4-11,15,18-19H,3,12H2,1-2H3,(H,24,28)/t15-,18-,19+,23-/m1/s1.
What are the key properties of ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate?
ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate is sourced from PubChem (CID 25102449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).