(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione

C17H17N3O3 — CID 136707660

IUPAC(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione
SMILESCCc1c(O)nc2n(c1=O)-c1ccccc1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C17H17N3O3/c1-2-10-15(21)18-14-13-8-5-9-19(13)16(22)11-6-3-4-7-12(11)20(14)17(10)23/h3-4,6-7,13,21H,2,5,8-9H2,1H3/t13-/m0/s1
InChIKeySTNOLRBAFUMYHA-ZDUSSCGKSA-N
MW311.34 g/mol
LogP1.79
Rot. Bonds1

About (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione

(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione (PubChem CID 136707660) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione.

Molecular Properties

Compound Name(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione
PubChem CID136707660
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione
SMILESCCc1c(O)nc2n(c1=O)-c1ccccc1C(=O)N1CCC[C@@H]21
InChIInChI=1S/C17H17N3O3/c1-2-10-15(21)18-14-13-8-5-9-19(13)16(22)11-6-3-4-7-12(11)20(14)17(10)23/h3-4,6-7,13,21H,2,5,8-9H2,1H3/t13-/m0/s1
InChIKeySTNOLRBAFUMYHA-ZDUSSCGKSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione?
The IUPAC name of (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione (CID 136707660) is (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione.
What is the SMILES notation for (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione?
The canonical SMILES for (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione is CCc1c(O)nc2n(c1=O)-c1ccccc1C(=O)N1CCC[C@@H]21.
What is the InChIKey of (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione?
The InChIKey is STNOLRBAFUMYHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-10-15(21)18-14-13-8-5-9-19(13)16(22)11-6-3-4-7-12(11)20(14)17(10)23/h3-4,6-7,13,21H,2,5,8-9H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione?
(2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione has a molecular weight of 311.34 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-16-ethyl-17-hydroxy-6,14,18-triazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,16-pentaene-7,15-dione is sourced from PubChem (CID 136707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).