[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

C22H26N4O3 — CID 95350745

IUPAC[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCOc1ccc(CC[C@@H]2CCCCN2C(=O)c2ccc3nncn3c2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-19-10-7-16(13-20(19)29-2)6-9-18-5-3-4-12-26(18)22(27)17-8-11-21-24-23-15-25(21)14-17/h7-8,10-11,13-15,18H,3-6,9,12H2,1-2H3/t18-/m0/s1
InChIKeyQSCQKFKYNPORGJ-SFHVURJKSA-N
MW394.48 g/mol
LogP3.37
Rot. Bonds6

About [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone

[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (PubChem CID 95350745) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
PubChem CID95350745
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
SMILESCOc1ccc(CC[C@@H]2CCCCN2C(=O)c2ccc3nncn3c2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-19-10-7-16(13-20(19)29-2)6-9-18-5-3-4-12-26(18)22(27)17-8-11-21-24-23-15-25(21)14-17/h7-8,10-11,13-15,18H,3-6,9,12H2,1-2H3/t18-/m0/s1
InChIKeyQSCQKFKYNPORGJ-SFHVURJKSA-N
XLogP3.37
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
[2-(difluoromethyl)-3H-benzimidazol-5-yl]-[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 56563920
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
CID 124687445
(2R)-1-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 124661275
piperidin-1-yl([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 97211491
(3-amino-4-methoxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83052501
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The IUPAC name of [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone (CID 95350745) is [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is COc1ccc(CC[C@@H]2CCCCN2C(=O)c2ccc3nncn3c2)cc1OC.
What is the InChIKey of [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
The InChIKey is QSCQKFKYNPORGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-19-10-7-16(13-20(19)29-2)6-9-18-5-3-4-12-26(18)22(27)17-8-11-21-24-23-15-25(21)14-17/h7-8,10-11,13-15,18H,3-6,9,12H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone?
[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone is sourced from PubChem (CID 95350745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).