ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C17H17N5O3 — CID 10268773

IUPACethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(C)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H17N5O3/c1-4-25-17(23)15-14-8-21-10(2)19-20-16(21)12-7-11(24-3)5-6-13(12)22(14)9-18-15/h5-7,9H,4,8H2,1-3H3
InChIKeyWGFODZXTAHUSAE-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.99
Rot. Bonds3

About ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 10268773) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID10268773
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Nameethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cn1c(C)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H17N5O3/c1-4-25-17(23)15-14-8-21-10(2)19-20-16(21)12-7-11(24-3)5-6-13(12)22(14)9-18-15/h5-7,9H,4,8H2,1-3H3
InChIKeyWGFODZXTAHUSAE-UHFFFAOYSA-N
XLogP1.99
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 10268773) is ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1c(C)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is WGFODZXTAHUSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-4-25-17(23)15-14-8-21-10(2)19-20-16(21)12-7-11(24-3)5-6-13(12)22(14)9-18-15/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-methoxy-9-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 10268773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).