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

C18H20N6O — CID 125023927

IUPAC2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1
InChIInChI=1S/C18H20N6O/c1-19-17-11-13(8-9-20-17)15-7-4-10-23(15)18(25)12-24-16-6-3-2-5-14(16)21-22-24/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyZBULUVXCKPFOGB-OAHLLOKOSA-N
MW336.40 g/mol
LogP2.23
Rot. Bonds4

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

2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 125023927) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
PubChem CID125023927
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
SMILESCNc1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1
InChIInChI=1S/C18H20N6O/c1-19-17-11-13(8-9-20-17)15-7-4-10-23(15)18(25)12-24-16-6-3-2-5-14(16)21-22-24/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyZBULUVXCKPFOGB-OAHLLOKOSA-N
XLogP2.23
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-(benzimidazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125014811
2-(benzotriazol-2-yl)-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110105592
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
3-[2-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 125004054
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-cyclopropyl-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124989627
1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 125009614
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
2-cyclopentyl-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246703
[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]-phenylmethanone
CID 125001597
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone (CID 125023927) is 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is CNc1cc([C@H]2CCCN2C(=O)Cn2nnc3ccccc32)ccn1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZBULUVXCKPFOGB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N6O/c1-19-17-11-13(8-9-20-17)15-7-4-10-23(15)18(25)12-24-16-6-3-2-5-14(16)21-22-24/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 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-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125023927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).