ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C17H17N3O3 — CID 10041121

IUPACethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIInChI=1S/C17H17N3O3/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14/h3-4,6-7,10,13H,2,5,8-9H2,1H3/t13-/m0/s1
InChIKeyVUSVWZBQTTWZGJ-ZDUSSCGKSA-N
MW311.34 g/mol
LogP2.34
Rot. Bonds2

About ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 10041121) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
PubChem CID10041121
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIInChI=1S/C17H17N3O3/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14/h3-4,6-7,10,13H,2,5,8-9H2,1H3/t13-/m0/s1
InChIKeyVUSVWZBQTTWZGJ-ZDUSSCGKSA-N
XLogP2.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The IUPAC name of ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 10041121) is ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The canonical SMILES for ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2.
What is the InChIKey of ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The InChIKey is VUSVWZBQTTWZGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-17(22)14-15-13-8-5-9-19(13)16(21)11-6-3-4-7-12(11)20(15)10-18-14/h3-4,6-7,10,13H,2,5,8-9H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 10041121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).