ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate

C22H30N6O4 — CID 177119334

IUPACethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc21
InChIInChI=1S/C22H30N6O4/c1-3-16-20(26-10-9-23-15-5-6-17(15)26)21(30)19-22(27(16)13-18(29)32-4-2)25-28(24-19)14-7-11-31-12-8-14/h7,15,17,23H,3-6,8-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyLJVOEAXDHCRYIF-RDJZCZTQSA-N
MW442.52 g/mol
LogP0.92
Rot. Bonds6

About ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate

ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate (PubChem CID 177119334) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate
PubChem CID177119334
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nameethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc21
InChIInChI=1S/C22H30N6O4/c1-3-16-20(26-10-9-23-15-5-6-17(15)26)21(30)19-22(27(16)13-18(29)32-4-2)25-28(24-19)14-7-11-31-12-8-14/h7,15,17,23H,3-6,8-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyLJVOEAXDHCRYIF-RDJZCZTQSA-N
XLogP0.92
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate (CID 177119334) is ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate is CCOC(=O)Cn1c(CC)c(N2CCN[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc21.
What is the InChIKey of ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate?
The InChIKey is LJVOEAXDHCRYIF-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-3-16-20(26-10-9-23-15-5-6-17(15)26)21(30)19-22(27(16)13-18(29)32-4-2)25-28(24-19)14-7-11-31-12-8-14/h7,15,17,23H,3-6,8-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate?
ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate has a molecular weight of 442.52 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]acetate is sourced from PubChem (CID 177119334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).