methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate

C24H19N3O3 — CID 102499214

IUPACmethyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate
SMILESCOC(=O)c1ccc2nc3c(Cc4ccccc4)c4cc(OC)ccc4nc3n2c1
InChIInChI=1S/C24H19N3O3/c1-29-17-9-10-20-18(13-17)19(12-15-6-4-3-5-7-15)22-23(25-20)27-14-16(24(28)30-2)8-11-21(27)26-22/h3-11,13-14H,12H2,1-2H3
InChIKeyZWCKLFPDJSZGGD-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate

methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate (PubChem CID 102499214) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate
PubChem CID102499214
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate
SMILESCOC(=O)c1ccc2nc3c(Cc4ccccc4)c4cc(OC)ccc4nc3n2c1
InChIInChI=1S/C24H19N3O3/c1-29-17-9-10-20-18(13-17)19(12-15-6-4-3-5-7-15)22-23(25-20)27-14-16(24(28)30-2)8-11-21(27)26-22/h3-11,13-14H,12H2,1-2H3
InChIKeyZWCKLFPDJSZGGD-UHFFFAOYSA-N
XLogP4.42
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate?
The IUPAC name of methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate (CID 102499214) is methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate.
What is the SMILES notation for methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate?
The canonical SMILES for methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate is COC(=O)c1ccc2nc3c(Cc4ccccc4)c4cc(OC)ccc4nc3n2c1.
What is the InChIKey of methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate?
The InChIKey is ZWCKLFPDJSZGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-29-17-9-10-20-18(13-17)19(12-15-6-4-3-5-7-15)22-23(25-20)27-14-16(24(28)30-2)8-11-21(27)26-22/h3-11,13-14H,12H2,1-2H3.
What are the key properties of methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate?
methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-5-methoxy-9,11,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,12,14,16-octaene-13-carboxylate is sourced from PubChem (CID 102499214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).