methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate

C18H11N3O2 — CID 134824190

IUPACmethyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate
SMILESCOC(=O)c1cc2c3c(c4c(c2[nH]1)-c1ccccc1N=4)=CC=N3
InChIInChI=1S/C18H11N3O2/c1-23-18(22)13-8-11-15-10(6-7-19-15)16-14(17(11)21-13)9-4-2-3-5-12(9)20-16/h2-8,21H,1H3
InChIKeyPWBGFEPXHLSOSR-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.38
Rot. Bonds1

About methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate

methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate (PubChem CID 134824190) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate
PubChem CID134824190
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Namemethyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate
SMILESCOC(=O)c1cc2c3c(c4c(c2[nH]1)-c1ccccc1N=4)=CC=N3
InChIInChI=1S/C18H11N3O2/c1-23-18(22)13-8-11-15-10(6-7-19-15)16-14(17(11)21-13)9-4-2-3-5-12(9)20-16/h2-8,21H,1H3
InChIKeyPWBGFEPXHLSOSR-UHFFFAOYSA-N
XLogP2.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate?
The IUPAC name of methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate (CID 134824190) is methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate.
What is the SMILES notation for methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate?
The canonical SMILES for methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate is COC(=O)c1cc2c3c(c4c(c2[nH]1)-c1ccccc1N=4)=CC=N3.
What is the InChIKey of methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate?
The InChIKey is PWBGFEPXHLSOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c1-23-18(22)13-8-11-15-10(6-7-19-15)16-14(17(11)21-13)9-4-2-3-5-12(9)20-16/h2-8,21H,1H3.
What are the key properties of methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate?
methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,10,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),2,4,6,8,11,13,15,17-nonaene-9-carboxylate is sourced from PubChem (CID 134824190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).