[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

C21H30ClN5O2 — CID 119816937

IUPAC[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2CC(O)c2ccccc2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-15-20(23-24-26(15)17-9-11-22-12-10-17)21(28)25-13-5-8-18(25)14-19(27)16-6-3-2-4-7-16;/h2-4,6-7,17-19,22,27H,5,8-14H2,1H3;1H
InChIKeyDKRZACNUAZGMPD-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.66
Rot. Bonds5

About [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride

[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (PubChem CID 119816937) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
PubChem CID119816937
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCc1c(C(=O)N2CCCC2CC(O)c2ccccc2)nnn1C1CCNCC1.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-15-20(23-24-26(15)17-9-11-22-12-10-17)21(28)25-13-5-8-18(25)14-19(27)16-6-3-2-4-7-16;/h2-4,6-7,17-19,22,27H,5,8-14H2,1H3;1H
InChIKeyDKRZACNUAZGMPD-UHFFFAOYSA-N
XLogP2.66
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 119721741
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119748666
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 124701268
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119860038
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 119721579
[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124698009
N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 111472262
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124695855
5-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119851514

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (CID 119816937) is [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is Cc1c(C(=O)N2CCCC2CC(O)c2ccccc2)nnn1C1CCNCC1.Cl.
What is the InChIKey of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The InChIKey is DKRZACNUAZGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.ClH/c1-15-20(23-24-26(15)17-9-11-22-12-10-17)21(28)25-13-5-8-18(25)14-19(27)16-6-3-2-4-7-16;/h2-4,6-7,17-19,22,27H,5,8-14H2,1H3;1H.
What are the key properties of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119816937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).