ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate

C23H23N3O4 — CID 129101967

IUPACethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc3[nH]c(=O)ccc3cc2-c2ccnc1c2
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)16-5-3-4-6-21(27)26-20-13-18-15(7-8-22(28)25-18)11-17(20)14-9-10-24-19(16)12-14/h7-13,16H,2-6H2,1H3,(H,25,28)(H,26,27)
InChIKeySASNNVGTKAZGTB-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.75
Rot. Bonds2

About ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate

ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate (PubChem CID 129101967) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
PubChem CID129101967
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
SMILESCCOC(=O)C1CCCCC(=O)Nc2cc3[nH]c(=O)ccc3cc2-c2ccnc1c2
InChIInChI=1S/C23H23N3O4/c1-2-30-23(29)16-5-3-4-6-21(27)26-20-13-18-15(7-8-22(28)25-18)11-17(20)14-9-10-24-19(16)12-14/h7-13,16H,2-6H2,1H3,(H,25,28)(H,26,27)
InChIKeySASNNVGTKAZGTB-UHFFFAOYSA-N
XLogP3.75
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate?
The IUPAC name of ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate (CID 129101967) is ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate.
What is the SMILES notation for ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate?
The canonical SMILES for ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate is CCOC(=O)C1CCCCC(=O)Nc2cc3[nH]c(=O)ccc3cc2-c2ccnc1c2.
What is the InChIKey of ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate?
The InChIKey is SASNNVGTKAZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-23(29)16-5-3-4-6-21(27)26-20-13-18-15(7-8-22(28)25-18)11-17(20)14-9-10-24-19(16)12-14/h7-13,16H,2-6H2,1H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate?
ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate is sourced from PubChem (CID 129101967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).