4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid

C22H25N5O5 — CID 170157307

IUPAC4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
SMILESCCN1C[C@@H](O)C[C@H](Nc2nc3nc(-c4c(C)cc(C#N)cc4O)ccc3o2)C1.O=CO
InChIInChI=1S/C21H23N5O3.CH2O2/c1-3-26-10-14(8-15(27)11-26)23-21-25-20-18(29-21)5-4-16(24-20)19-12(2)6-13(9-22)7-17(19)28;2-1-3/h4-7,14-15,27-28H,3,8,10-11H2,1-2H3,(H,23,24,25);1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyFQHPOLOTKLKNOF-YYLIZZNMSA-N
MW439.47 g/mol
LogP2.34
Rot. Bonds4

About 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid

4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid (PubChem CID 170157307) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid.

Molecular Properties

Compound Name4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
PubChem CID170157307
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
SMILESCCN1C[C@@H](O)C[C@H](Nc2nc3nc(-c4c(C)cc(C#N)cc4O)ccc3o2)C1.O=CO
InChIInChI=1S/C21H23N5O3.CH2O2/c1-3-26-10-14(8-15(27)11-26)23-21-25-20-18(29-21)5-4-16(24-20)19-12(2)6-13(9-22)7-17(19)28;2-1-3/h4-7,14-15,27-28H,3,8,10-11H2,1-2H3,(H,23,24,25);1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyFQHPOLOTKLKNOF-YYLIZZNMSA-N
XLogP2.34
TPSA155.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The IUPAC name of 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid (CID 170157307) is 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid.
What is the SMILES notation for 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The canonical SMILES for 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid is CCN1C[C@@H](O)C[C@H](Nc2nc3nc(-c4c(C)cc(C#N)cc4O)ccc3o2)C1.O=CO.
What is the InChIKey of 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The InChIKey is FQHPOLOTKLKNOF-YYLIZZNMSA-N. The full InChI is InChI=1S/C21H23N5O3.CH2O2/c1-3-26-10-14(8-15(27)11-26)23-21-25-20-18(29-21)5-4-16(24-20)19-12(2)6-13(9-22)7-17(19)28;2-1-3/h4-7,14-15,27-28H,3,8,10-11H2,1-2H3,(H,23,24,25);1H,(H,2,3)/t14-,15-;/m0./s1.
What are the key properties of 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid has a molecular weight of 439.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S,5S)-1-ethyl-5-hydroxypiperidin-3-yl]amino]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-hydroxy-5-methylbenzonitrile;formic acid is sourced from PubChem (CID 170157307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).