2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile

C21H20N6O2 — CID 171473587

IUPAC2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3nocc3C2)CC1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20N6O2/c22-10-17(16-2-1-3-20-18(16)11-23-24-20)14-4-7-26(8-5-14)21(28)27-9-6-19-15(12-27)13-29-25-19/h1-3,11,13H,4-9,12H2,(H,23,24)
InChIKeyFIAJWPSKTNYEKP-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.10
Rot. Bonds1

About 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile

2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile (PubChem CID 171473587) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
PubChem CID171473587
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCc3nocc3C2)CC1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20N6O2/c22-10-17(16-2-1-3-20-18(16)11-23-24-20)14-4-7-26(8-5-14)21(28)27-9-6-19-15(12-27)13-29-25-19/h1-3,11,13H,4-9,12H2,(H,23,24)
InChIKeyFIAJWPSKTNYEKP-UHFFFAOYSA-N
XLogP3.10
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile
CID 171473596
2-(5-chloro-2-pyridinyl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 166108523
2-(5-chlorothiophen-2-yl)-2-[1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)piperidin-4-ylidene]acetonitrile
CID 171473576
[2-amino-6-[cyano-[1-(4-hydroxypiperidine-1-carbonyl)piperidin-4-ylidene]methyl]phenyl]methylazanium
CID 166108313
[4-(2-hydroxyethyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 110468728
1H-indazol-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 166207032
[4-(4-chlorophenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166189721
[4-(3-hydroxyphenyl)piperazin-1-yl]-(1H-indazol-4-yl)methanone
CID 166229211
(3R)-1-(1H-indazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 129469253
1H-indazol-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 166207015
(2R)-1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 126449481
(2S)-1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 126449480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The IUPAC name of 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile (CID 171473587) is 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile.
What is the SMILES notation for 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The canonical SMILES for 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile is N#CC(=C1CCN(C(=O)N2CCc3nocc3C2)CC1)c1cccc2[nH]ncc12.
What is the InChIKey of 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
The InChIKey is FIAJWPSKTNYEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-10-17(16-2-1-3-20-18(16)11-23-24-20)14-4-7-26(8-5-14)21(28)27-9-6-19-15(12-27)13-29-25-19/h1-3,11,13H,4-9,12H2,(H,23,24).
What are the key properties of 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile?
2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl)piperidin-4-ylidene]-2-(1H-indazol-4-yl)acetonitrile is sourced from PubChem (CID 171473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).