(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C21H28N4O3 — CID 25311591

IUPAC(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)c3cn(C4CCCCC4)nn3)C2)c1
InChIInChI=1S/C21H28N4O3/c1-27-17-8-9-20(28-2)18(12-17)15-10-11-24(13-15)21(26)19-14-25(23-22-19)16-6-4-3-5-7-16/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3/t15-/m1/s1
InChIKeyHVBLHJPAIUUWNE-OAHLLOKOSA-N
MW384.48 g/mol
LogP3.43
Rot. Bonds5

About (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 25311591) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID25311591
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)c3cn(C4CCCCC4)nn3)C2)c1
InChIInChI=1S/C21H28N4O3/c1-27-17-8-9-20(28-2)18(12-17)15-10-11-24(13-15)21(26)19-14-25(23-22-19)16-6-4-3-5-7-16/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3/t15-/m1/s1
InChIKeyHVBLHJPAIUUWNE-OAHLLOKOSA-N
XLogP3.43
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119766019
(1-cyclohexyltriazol-4-yl)-[(3R)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methanone
CID 42190508
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 56907864
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
CID 70740438
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 50956041
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 70785020
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 25311591) is (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(OC)c([C@@H]2CCN(C(=O)c3cn(C4CCCCC4)nn3)C2)c1.
What is the InChIKey of (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is HVBLHJPAIUUWNE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-27-17-8-9-20(28-2)18(12-17)15-10-11-24(13-15)21(26)19-14-25(23-22-19)16-6-4-3-5-7-16/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25311591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).