(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C21H22N4O3 — CID 121149915

IUPAC(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4O3/c1-27-18-9-6-10-19(28-2)20(18)21(26)24-12-11-16(13-24)25-14-17(22-23-25)15-7-4-3-5-8-15/h3-10,14,16H,11-13H2,1-2H3
InChIKeyFGOLLVAYLQPRSK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.05
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121149915) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121149915
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H22N4O3/c1-27-18-9-6-10-19(28-2)20(18)21(26)24-12-11-16(13-24)25-14-17(22-23-25)15-7-4-3-5-8-15/h3-10,14,16H,11-13H2,1-2H3
InChIKeyFGOLLVAYLQPRSK-UHFFFAOYSA-N
XLogP3.05
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986548
(7-methoxy-1-benzofuran-2-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 86264913
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
(6-methoxy-3-pyridinyl)-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986952
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
(2-methylquinolin-8-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150011
N-(2-ethoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150153

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121149915) is (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FGOLLVAYLQPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-9-6-10-19(28-2)20(18)21(26)24-12-11-16(13-24)25-14-17(22-23-25)15-7-4-3-5-8-15/h3-10,14,16H,11-13H2,1-2H3.
What are the key properties of (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 378.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121149915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).