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

C22H20N6O3 — CID 130404235

IUPACethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3cccnc3)nnn1-c1cc(OC)ccc1-2
InChIInChI=1S/C22H20N6O3/c1-3-31-22(29)21-20-11-18-16(9-14-5-4-8-23-12-14)25-26-28(18)19-10-15(30-2)6-7-17(19)27(20)13-24-21/h4-8,10,12-13H,3,9,11H2,1-2H3
InChIKeyLDEYEDOUYOCDCU-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.53
Rot. Bonds5

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

ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (PubChem CID 130404235) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.

Molecular Properties

Compound Nameethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
PubChem CID130404235
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Nameethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1c(Cc3cccnc3)nnn1-c1cc(OC)ccc1-2
InChIInChI=1S/C22H20N6O3/c1-3-31-22(29)21-20-11-18-16(9-14-5-4-8-23-12-14)25-26-28(18)19-10-15(30-2)6-7-17(19)27(20)13-24-21/h4-8,10,12-13H,3,9,11H2,1-2H3
InChIKeyLDEYEDOUYOCDCU-UHFFFAOYSA-N
XLogP2.53
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The IUPAC name of ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate (CID 130404235) is ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate.
What is the SMILES notation for ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The canonical SMILES for ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is CCOC(=O)c1ncn2c1Cc1c(Cc3cccnc3)nnn1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
The InChIKey is LDEYEDOUYOCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-3-31-22(29)21-20-11-18-16(9-14-5-4-8-23-12-14)25-26-28(18)19-10-15(30-2)6-7-17(19)27(20)13-24-21/h4-8,10,12-13H,3,9,11H2,1-2H3.
What are the key properties of ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate?
ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-methoxy-5-(pyridin-3-ylmethyl)-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate is sourced from PubChem (CID 130404235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).