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

C38H51ClN10O3 — CID 158391448

IUPAC5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)c1ccc2ccn(-c3noc(C4CCNCC4)n3)c2n1.COCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1.Cl
InChIInChI=1S/C21H29N5O2.C17H21N5O.ClH/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;1-11(2)14-4-3-12-7-10-22(15(12)19-14)17-20-16(23-21-17)13-5-8-18-9-6-13;/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3;3-4,7,10-11,13,18H,5-6,8-9H2,1-2H3;1H
InChIKeyVOQNQHMBTSGVME-UHFFFAOYSA-N
MW731.35 g/mol
LogP7.17
Rot. Bonds10

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

5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 158391448) has the molecular formula C38H51ClN10O3 and a molecular weight of 731.35 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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride.

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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID158391448
Molecular FormulaC38H51ClN10O3
Molecular Weight731.35 g/mol
Exact Mass730.38
IUPAC Name5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)c1ccc2ccn(-c3noc(C4CCNCC4)n3)c2n1.COCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1.Cl
InChIInChI=1S/C21H29N5O2.C17H21N5O.ClH/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;1-11(2)14-4-3-12-7-10-22(15(12)19-14)17-20-16(23-21-17)13-5-8-18-9-6-13;/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3;3-4,7,10-11,13,18H,5-6,8-9H2,1-2H3;1H
InChIKeyVOQNQHMBTSGVME-UHFFFAOYSA-N
XLogP7.17
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.35
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(1-tert-butylpyrrolidin-3-yl)methyl]pyridine;1-(1-tert-butylpyrrolidin-3-yl)propan-1-one;N,N-dimethyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;2-methylpropane;3-methyl-5-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole;3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine;4-(1-propan-2-ylpyrrolidin-3-yl)morpholine;3-(trifluoromethyl)pyrrolidine
CID 159274569
2-[(1-tert-butylpyrrolidin-3-yl)methyl]pyridine;N,N-dimethyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;2-methylpropane;3-methyl-5-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole;3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine;4-(1-propan-2-ylpyrrolidin-3-yl)morpholine;1-(1-propan-2-ylpyrrolidin-3-yl)propan-1-one;3-(trifluoromethyl)pyrrolidine
CID 161304946
2-[(1-tert-butylpyrrolidin-3-yl)methyl]pyridine;1-(1-tert-butylpyrrolidin-3-yl)propan-1-one;N,N-dimethyl-1-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-1-ium-4-amine;2-methylpropane;3-methyl-5-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole;3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine;4-(1-propan-2-ylpyrrolidin-3-yl)morpholine;3-(trifluoromethyl)pyrrolidine
CID 161405913
5-[1-(2-Phenylethyl)piperidin-4-yl]-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;5-piperidin-4-yl-3-pyrrolo[2,3-b]pyridin-1-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 161475093
1-ethyl-6-methyl-N-(oxan-4-yl)-5-[[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine
CID 67031124
1-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-propylpyrrolidin-2-one;1-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-4-propylpyrrolidin-2-one
CID 67378666
5-Piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole
CID 71112564
5-[1-(3-Methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole
CID 71112569
5-Piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride
CID 89980338
2-[6-[6-[1,4-Di(propan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl]-4-(methylamino)pyrrolo[2,3-b]pyridin-1-yl]acetamide
CID 156163285
4-amino-7-benzyl-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-7-[(3-ethylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;carbon dioxide
CID 157079186
1-(2-aminoethyl)pyrrolidin-2-one;1-[2-[[6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 157315180

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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride?
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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride (CID 158391448) is 5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride.
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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride?
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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride is CC(C)c1ccc2ccn(-c3noc(C4CCNCC4)n3)c2n1.COCCCN1CCC(c2nc(-n3ccc4ccc(C(C)C)nc43)no2)CC1.Cl.
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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is VOQNQHMBTSGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.C17H21N5O.ClH/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;1-11(2)14-4-3-12-7-10-22(15(12)19-14)17-20-16(23-21-17)13-5-8-18-9-6-13;/h5-6,9,13,15,17H,4,7-8,10-12,14H2,1-3H3;3-4,7,10-11,13,18H,5-6,8-9H2,1-2H3;1H.
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-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride?
5-[1-(3-methoxypropyl)piperidin-4-yl]-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 731.35 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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;5-piperidin-4-yl-3-(6-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 158391448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).