4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione

C18H27N3O3 — CID 123593190

IUPAC4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione
SMILESCCC1NC(=O)CNC(=O)CCCCCc2ccccc2NC1O
InChIInChI=1S/C18H27N3O3/c1-2-14-18(24)21-15-10-7-6-9-13(15)8-4-3-5-11-16(22)19-12-17(23)20-14/h6-7,9-10,14,18,21,24H,2-5,8,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyKSRFYVPGEHZDMB-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.54
Rot. Bonds1

About 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione

4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione (PubChem CID 123593190) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione.

Molecular Properties

Compound Name4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione
PubChem CID123593190
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione
SMILESCCC1NC(=O)CNC(=O)CCCCCc2ccccc2NC1O
InChIInChI=1S/C18H27N3O3/c1-2-14-18(24)21-15-10-7-6-9-13(15)8-4-3-5-11-16(22)19-12-17(23)20-14/h6-7,9-10,14,18,21,24H,2-5,8,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyKSRFYVPGEHZDMB-UHFFFAOYSA-N
XLogP1.54
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione?
The IUPAC name of 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione (CID 123593190) is 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione.
What is the SMILES notation for 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione?
The canonical SMILES for 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione is CCC1NC(=O)CNC(=O)CCCCCc2ccccc2NC1O.
What is the InChIKey of 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione?
The InChIKey is KSRFYVPGEHZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-14-18(24)21-15-10-7-6-9-13(15)8-4-3-5-11-16(22)19-12-17(23)20-14/h6-7,9-10,14,18,21,24H,2-5,8,11-12H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione?
4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione has a molecular weight of 333.43 g/mol, XLogP of 1.54, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxy-2,5,8-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9-dione is sourced from PubChem (CID 123593190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).