ethyl 9-carbamoyl-15-methoxy-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

C17H16N6O4 — CID 22713492

IUPACethyl 9-carbamoyl-15-methoxy-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(N)=O)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H16N6O4/c1-3-27-17(25)13-12-7-22-15(20-21-16(22)14(18)24)10-6-9(26-2)4-5-11(10)23(12)8-19-13/h4-6,8H,3,7H2,1-2H3,(H2,18,24)
InChIKeyWBSNTIOUYOFGBI-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.78
Rot. Bonds4

About ethyl 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 22713492) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 CID22713492
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Nameethyl 9-carbamoyl-15-methoxy-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(N)=O)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H16N6O4/c1-3-27-17(25)13-12-7-22-15(20-21-16(22)14(18)24)10-6-9(26-2)4-5-11(10)23(12)8-19-13/h4-6,8H,3,7H2,1-2H3,(H2,18,24)
InChIKeyWBSNTIOUYOFGBI-UHFFFAOYSA-N
XLogP0.78
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 22713492) is ethyl 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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(N)=O)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 9-carbamoyl-15-methoxy-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 WBSNTIOUYOFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-3-27-17(25)13-12-7-22-15(20-21-16(22)14(18)24)10-6-9(26-2)4-5-11(10)23(12)8-19-13/h4-6,8H,3,7H2,1-2H3,(H2,18,24).
What are the key properties of ethyl 9-carbamoyl-15-methoxy-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 9-carbamoyl-15-methoxy-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 368.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-carbamoyl-15-methoxy-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 22713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).