2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

C18H20N6O — CID 124994429

IUPAC2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cc([C@@H]2CCCN2C(=O)c2ccc3n[nH]nc3c2)ccn1
InChIInChI=1S/C18H20N6O/c1-23(2)17-11-12(7-8-19-17)16-4-3-9-24(16)18(25)13-5-6-14-15(10-13)21-22-20-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyQEQHLLIORYINOI-INIZCTEOSA-N
MW336.40 g/mol
LogP2.40
Rot. Bonds3

About 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 124994429) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID124994429
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cc([C@@H]2CCCN2C(=O)c2ccc3n[nH]nc3c2)ccn1
InChIInChI=1S/C18H20N6O/c1-23(2)17-11-12(7-8-19-17)16-4-3-9-24(16)18(25)13-5-6-14-15(10-13)21-22-20-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyQEQHLLIORYINOI-INIZCTEOSA-N
XLogP2.40
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110117207
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-[3-[(3-fluorophenyl)methoxy]phenyl]methanone
CID 124952617
6-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 125014374
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 125001075
3-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 124973567
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 175652507
[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 124999262

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (CID 124994429) is 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is CN(C)c1cc([C@@H]2CCCN2C(=O)c2ccc3n[nH]nc3c2)ccn1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is QEQHLLIORYINOI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N6O/c1-23(2)17-11-12(7-8-19-17)16-4-3-9-24(16)18(25)13-5-6-14-15(10-13)21-22-20-14/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124994429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).