ethyl 9-(hydroxymethyl)-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

C17H17N5O4 — CID 10291729

IUPACethyl 9-(hydroxymethyl)-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(CO)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H17N5O4/c1-3-26-17(24)15-13-7-21-14(8-23)19-20-16(21)11-6-10(25-2)4-5-12(11)22(13)9-18-15/h4-6,9,23H,3,7-8H2,1-2H3
InChIKeyFTBRENHOMKXPFJ-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.17
Rot. Bonds4

About ethyl 9-(hydroxymethyl)-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-(hydroxymethyl)-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 10291729) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 9-(hydroxymethyl)-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-(hydroxymethyl)-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 CID10291729
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Nameethyl 9-(hydroxymethyl)-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(CO)nnc1-c1cc(OC)ccc1-2
InChIInChI=1S/C17H17N5O4/c1-3-26-17(24)15-13-7-21-14(8-23)19-20-16(21)11-6-10(25-2)4-5-12(11)22(13)9-18-15/h4-6,9,23H,3,7-8H2,1-2H3
InChIKeyFTBRENHOMKXPFJ-UHFFFAOYSA-N
XLogP1.17
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 9-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 10291729) is ethyl 9-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)nnc1-c1cc(OC)ccc1-2.
What is the InChIKey of ethyl 9-(hydroxymethyl)-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 FTBRENHOMKXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-3-26-17(24)15-13-7-21-14(8-23)19-20-16(21)11-6-10(25-2)4-5-12(11)22(13)9-18-15/h4-6,9,23H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-(hydroxymethyl)-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-(hydroxymethyl)-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 355.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(hydroxymethyl)-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 10291729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).