methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate

C19H15N3O3 — CID 102370012

IUPACmethyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
SMILESCOC(=O)C1=CC2(C)c3ccccc3C(=O)N3c4ccccc4N1N32
InChIInChI=1S/C19H15N3O3/c1-19-11-16(18(24)25-2)20-14-9-5-6-10-15(14)21(22(19)20)17(23)12-7-3-4-8-13(12)19/h3-11H,1-2H3
InChIKeyGUAFISSONKXLQV-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.58
Rot. Bonds1

About methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate

methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate (PubChem CID 102370012) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate.

Molecular Properties

Compound Namemethyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
PubChem CID102370012
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Namemethyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
SMILESCOC(=O)C1=CC2(C)c3ccccc3C(=O)N3c4ccccc4N1N32
InChIInChI=1S/C19H15N3O3/c1-19-11-16(18(24)25-2)20-14-9-5-6-10-15(14)21(22(19)20)17(23)12-7-3-4-8-13(12)19/h3-11H,1-2H3
InChIKeyGUAFISSONKXLQV-UHFFFAOYSA-N
XLogP2.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The IUPAC name of methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate (CID 102370012) is methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate.
What is the SMILES notation for methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The canonical SMILES for methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate is COC(=O)C1=CC2(C)c3ccccc3C(=O)N3c4ccccc4N1N32.
What is the InChIKey of methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The InChIKey is GUAFISSONKXLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-19-11-16(18(24)25-2)20-14-9-5-6-10-15(14)21(22(19)20)17(23)12-7-3-4-8-13(12)19/h3-11H,1-2H3.
What are the key properties of methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methyl-18-oxo-1,8,19-triazapentacyclo[9.7.1.02,7.08,19.012,17]nonadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate is sourced from PubChem (CID 102370012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).