4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid

C22H27N5O4 — CID 172652582

IUPAC4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
SMILESCCN1CCC[C@@H](N2CCOc3cc(-c4c(C)cc(C#N)cc4O)nnc32)C1.O=CO
InChIInChI=1S/C21H25N5O2.CH2O2/c1-3-25-6-4-5-16(13-25)26-7-8-28-19-11-17(23-24-21(19)26)20-14(2)9-15(12-22)10-18(20)27;2-1-3/h9-11,16,27H,3-8,13H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyAOAQHROKWVFKRW-PKLMIRHRSA-N
MW425.49 g/mol
LogP2.41
Rot. Bonds3

About 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid

4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid (PubChem CID 172652582) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid.

Molecular Properties

Compound Name4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
PubChem CID172652582
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid
SMILESCCN1CCC[C@@H](N2CCOc3cc(-c4c(C)cc(C#N)cc4O)nnc32)C1.O=CO
InChIInChI=1S/C21H25N5O2.CH2O2/c1-3-25-6-4-5-16(13-25)26-7-8-28-19-11-17(23-24-21(19)26)20-14(2)9-15(12-22)10-18(20)27;2-1-3/h9-11,16,27H,3-8,13H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyAOAQHROKWVFKRW-PKLMIRHRSA-N
XLogP2.41
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The IUPAC name of 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid (CID 172652582) is 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid.
What is the SMILES notation for 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The canonical SMILES for 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid is CCN1CCC[C@@H](N2CCOc3cc(-c4c(C)cc(C#N)cc4O)nnc32)C1.O=CO.
What is the InChIKey of 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
The InChIKey is AOAQHROKWVFKRW-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H25N5O2.CH2O2/c1-3-25-6-4-5-16(13-25)26-7-8-28-19-11-17(23-24-21(19)26)20-14(2)9-15(12-22)10-18(20)27;2-1-3/h9-11,16,27H,3-8,13H2,1-2H3;1H,(H,2,3)/t16-;/m1./s1.
What are the key properties of 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid?
4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid has a molecular weight of 425.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3R)-1-ethylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-3-hydroxy-5-methylbenzonitrile;formic acid is sourced from PubChem (CID 172652582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).