[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C22H31N5O — CID 45237482

IUPAC[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCCC(CN2CCCC2)C1
InChIInChI=1S/C22H31N5O/c28-22(26-14-6-11-20(17-26)16-25-12-4-5-13-25)21-18-27(24-23-21)15-7-10-19-8-2-1-3-9-19/h1-3,8-9,18,20H,4-7,10-17H2
InChIKeyIRVZWHQKBVHWMO-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.86
Rot. Bonds7

About [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 45237482) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID45237482
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cn(CCCc2ccccc2)nn1)N1CCCC(CN2CCCC2)C1
InChIInChI=1S/C22H31N5O/c28-22(26-14-6-11-20(17-26)16-25-12-4-5-13-25)21-18-27(24-23-21)15-7-10-19-8-2-1-3-9-19/h1-3,8-9,18,20H,4-7,10-17H2
InChIKeyIRVZWHQKBVHWMO-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45176404
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45216946
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45218231
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42239902

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 45237482) is [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1cn(CCCc2ccccc2)nn1)N1CCCC(CN2CCCC2)C1.
What is the InChIKey of [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is IRVZWHQKBVHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c28-22(26-14-6-11-20(17-26)16-25-12-4-5-13-25)21-18-27(24-23-21)15-7-10-19-8-2-1-3-9-19/h1-3,8-9,18,20H,4-7,10-17H2.
What are the key properties of [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45237482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).