1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one

C16H21N3O2 — CID 133113552

IUPAC1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cn3ccccc3n2)C[C@@]1(C)O
InChIInChI=1S/C16H21N3O2/c1-12-9-19(11-16(12,2)21)15(20)7-6-13-10-18-8-4-3-5-14(18)17-13/h3-5,8,10,12,21H,6-7,9,11H2,1-2H3/t12-,16+/m0/s1
InChIKeyPWRGXIVDDQBOBB-BLLLJJGKSA-N
MW287.36 g/mol
LogP1.50
Rot. Bonds3

About 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one

1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one (PubChem CID 133113552) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
PubChem CID133113552
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
SMILESC[C@H]1CN(C(=O)CCc2cn3ccccc3n2)C[C@@]1(C)O
InChIInChI=1S/C16H21N3O2/c1-12-9-19(11-16(12,2)21)15(20)7-6-13-10-18-8-4-3-5-14(18)17-13/h3-5,8,10,12,21H,6-7,9,11H2,1-2H3/t12-,16+/m0/s1
InChIKeyPWRGXIVDDQBOBB-BLLLJJGKSA-N
XLogP1.50
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968863
1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 70722103
1-cyclopropyl-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one
CID 79417170
3-imidazo[1,2-a]pyridin-2-yl-1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]propan-1-one
CID 45205814
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 72909963
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 103900447
1-(3-hydroxyazetidin-1-yl)-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 63106394
3-imidazo[1,2-a]pyridin-2-yl-1-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889415
3-imidazo[1,2-a]pyridin-2-yl-1-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 95889414
4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-(4-methylphenyl)piperazin-2-one
CID 70748846
3-imidazo[1,2-a]pyridin-2-yl-1-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50959448
1-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721961

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one (CID 133113552) is 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one is C[C@H]1CN(C(=O)CCc2cn3ccccc3n2)C[C@@]1(C)O.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one?
The InChIKey is PWRGXIVDDQBOBB-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-9-19(11-16(12,2)21)15(20)7-6-13-10-18-8-4-3-5-14(18)17-13/h3-5,8,10,12,21H,6-7,9,11H2,1-2H3/t12-,16+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one?
1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one has a molecular weight of 287.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpropan-1-one is sourced from PubChem (CID 133113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).