ethyl 5-ethynyl-16-methoxy-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

C18H15N5O3 — CID 135228241

IUPACethyl 5-ethynyl-16-methoxy-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
SMILESC#Cc1nnn2c1Cc1c(C(=O)OCC)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C18H15N5O3/c1-4-12-14-9-16-17(18(24)26-5-2)19-10-22(16)13-7-6-11(25-3)8-15(13)23(14)21-20-12/h1,6-8,10H,5,9H2,2-3H3
InChIKeyIFHFWEGUVPOUMJ-UHFFFAOYSA-N
MW349.35 g/mol
LogP1.52
Rot. Bonds3

About ethyl 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 135228241) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 CID135228241
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Nameethyl 5-ethynyl-16-methoxy-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
SMILESC#Cc1nnn2c1Cc1c(C(=O)OCC)ncn1-c1ccc(OC)cc1-2
InChIInChI=1S/C18H15N5O3/c1-4-12-14-9-16-17(18(24)26-5-2)19-10-22(16)13-7-6-11(25-3)8-15(13)23(14)21-20-12/h1,6-8,10H,5,9H2,2-3H3
InChIKeyIFHFWEGUVPOUMJ-UHFFFAOYSA-N
XLogP1.52
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 135228241) is ethyl 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 C#Cc1nnn2c1Cc1c(C(=O)OCC)ncn1-c1ccc(OC)cc1-2.
What is the InChIKey of ethyl 5-ethynyl-16-methoxy-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 IFHFWEGUVPOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-4-12-14-9-16-17(18(24)26-5-2)19-10-22(16)13-7-6-11(25-3)8-15(13)23(14)21-20-12/h1,6-8,10H,5,9H2,2-3H3.
What are the key properties of ethyl 5-ethynyl-16-methoxy-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 5-ethynyl-16-methoxy-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 349.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethynyl-16-methoxy-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 135228241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).