2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

C19H22N6O — CID 124975797

IUPAC2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1
InChIInChI=1S/C19H22N6O/c1-23(2)18-12-14(9-10-20-18)16-8-5-11-24(16)19(26)13-25-17-7-4-3-6-15(17)21-22-25/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m1/s1
InChIKeyLARMPIKUNISHRQ-MRXNPFEDSA-N
MW350.43 g/mol
LogP2.26
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 124975797) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID124975797
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1
InChIInChI=1S/C19H22N6O/c1-23(2)18-12-14(9-10-20-18)16-8-5-11-24(16)19(26)13-25-17-7-4-3-6-15(17)21-22-25/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m1/s1
InChIKeyLARMPIKUNISHRQ-MRXNPFEDSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
2-[2-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 124997560
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 125001075
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246800
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 127246797
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (CID 124975797) is 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is CN(C)c1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is LARMPIKUNISHRQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N6O/c1-23(2)18-12-14(9-10-20-18)16-8-5-11-24(16)19(26)13-25-17-7-4-3-6-15(17)21-22-25/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 350.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124975797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).