[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone

C21H18N4O3 — CID 155492449

IUPAC[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1onc2ncccc12)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C21H18N4O3/c26-18-12-25(21(27)19-16-5-3-9-22-20(16)24-28-19)11-14(18)10-15-8-7-13-4-1-2-6-17(13)23-15/h1-9,14,18,26H,10-12H2/t14-,18-/m1/s1
InChIKeyYJTBQWIYYFQCJE-RDTXWAMCSA-N
MW374.40 g/mol
LogP2.45
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone (PubChem CID 155492449) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
PubChem CID155492449
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1onc2ncccc12)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C21H18N4O3/c26-18-12-25(21(27)19-16-5-3-9-22-20(16)24-28-19)11-14(18)10-15-8-7-13-4-1-2-6-17(13)23-15/h1-9,14,18,26H,10-12H2/t14-,18-/m1/s1
InChIKeyYJTBQWIYYFQCJE-RDTXWAMCSA-N
XLogP2.45
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 135117582
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 155505876
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 155499230
2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135120865
(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920
2-(cyclopropylamino)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110284
(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134705147
[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135098723
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 155492509
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134700993
[1,2]oxazolo[3,4-b]pyridin-3-yl-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146046573
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone (CID 155492449) is [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone is O=C(c1onc2ncccc12)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The InChIKey is YJTBQWIYYFQCJE-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-18-12-25(21(27)19-16-5-3-9-22-20(16)24-28-19)11-14(18)10-15-8-7-13-4-1-2-6-17(13)23-15/h1-9,14,18,26H,10-12H2/t14-,18-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 155492449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).