[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C21H29N5O3 — CID 119814158

IUPAC[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1cc(OC)cc(C2CCN(C(=O)c3nnn(C4CCNCC4)c3C)C2)c1
InChIInChI=1S/C21H29N5O3/c1-14-20(23-24-26(14)17-4-7-22-8-5-17)21(27)25-9-6-15(13-25)16-10-18(28-2)12-19(11-16)29-3/h10-12,15,17,22H,4-9,13H2,1-3H3
InChIKeyRYNOFBQAPIKFNM-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.16
Rot. Bonds5

About [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119814158) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119814158
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCOc1cc(OC)cc(C2CCN(C(=O)c3nnn(C4CCNCC4)c3C)C2)c1
InChIInChI=1S/C21H29N5O3/c1-14-20(23-24-26(14)17-4-7-22-8-5-17)21(27)25-9-6-15(13-25)16-10-18(28-2)12-19(11-16)29-3/h10-12,15,17,22H,4-9,13H2,1-3H3
InChIKeyRYNOFBQAPIKFNM-UHFFFAOYSA-N
XLogP2.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124693006
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119788299
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 124697610
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[3-(2-methylpropoxy)pyrrolidin-1-yl]methanone
CID 119821786
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 119725076
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692
N-[2-(3,5-dimethoxyphenoxy)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119822595
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119693374
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119804279
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119766019

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 119814158) is [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is COc1cc(OC)cc(C2CCN(C(=O)c3nnn(C4CCNCC4)c3C)C2)c1.
What is the InChIKey of [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is RYNOFBQAPIKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-14-20(23-24-26(14)17-4-7-22-8-5-17)21(27)25-9-6-15(13-25)16-10-18(28-2)12-19(11-16)29-3/h10-12,15,17,22H,4-9,13H2,1-3H3.
What are the key properties of [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 399.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119814158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).