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

C21H30ClN5O3 — CID 119693374

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c(OC)c1.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-14-20(23-24-26(14)15-8-10-22-11-9-15)21(27)25-12-4-5-18(25)17-7-6-16(28-2)13-19(17)29-3;/h6-7,13,15,18,22H,4-5,8-12H2,1-3H3;1H
InChIKeyQSAASOIKDNBLNO-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.93
Rot. Bonds5

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

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (PubChem CID 119693374) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
PubChem CID119693374
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
SMILESCOc1ccc(C2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c(OC)c1.Cl
InChIInChI=1S/C21H29N5O3.ClH/c1-14-20(23-24-26(14)15-8-10-22-11-9-15)21(27)25-12-4-5-18(25)17-7-6-16(28-2)13-19(17)29-3;/h6-7,13,15,18,22H,4-5,8-12H2,1-3H3;1H
InChIKeyQSAASOIKDNBLNO-UHFFFAOYSA-N
XLogP2.93
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 124701146
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119773292
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721578
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[2-(1H-indol-2-yl)piperidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119776619
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119691786
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42886651
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride (CID 119693374) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is COc1ccc(C2CCCN2C(=O)c2nnn(C3CCNCC3)c2C)c(OC)c1.Cl.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
The InChIKey is QSAASOIKDNBLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3.ClH/c1-14-20(23-24-26(14)15-8-10-22-11-9-15)21(27)25-12-4-5-18(25)17-7-6-16(28-2)13-19(17)29-3;/h6-7,13,15,18,22H,4-5,8-12H2,1-3H3;1H.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride has a molecular weight of 435.96 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119693374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).