5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole

C21H29N5O2 — CID 71112569

IUPAC5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole
SMILESCOCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1
InChIInChI=1S/C21H29N5O2/c1-15(2)18-6-5-16-9-13-26(19(16)22-18)21-23-20(28-24-21)17-7-11-25(12-8-17)10-4-14-27-3/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3
InChIKeyPGGYZOQCRXRKNX-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.75
Rot. Bonds7

About 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole

5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole (PubChem CID 71112569) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole
PubChem CID71112569
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole
SMILESCOCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1
InChIInChI=1S/C21H29N5O2/c1-15(2)18-6-5-16-9-13-26(19(16)22-18)21-23-20(28-24-21)17-7-11-25(12-8-17)10-4-14-27-3/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3
InChIKeyPGGYZOQCRXRKNX-UHFFFAOYSA-N
XLogP3.75
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole (CID 71112569) is 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole is COCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1.
What is the InChIKey of 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole?
The InChIKey is PGGYZOQCRXRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)18-6-5-16-9-13-26(19(16)22-18)21-23-20(28-24-21)17-7-11-25(12-8-17)10-4-14-27-3/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3.
What are the key properties of 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole?
5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole has a molecular weight of 383.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 71112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).