[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C21H23N3O2S — CID 135110554

IUPAC[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)cs1
InChIInChI=1S/C21H23N3O2S/c1-2-5-20-23-18(13-27-20)21(26)24-11-15(19(25)12-24)10-14-8-9-22-17-7-4-3-6-16(14)17/h3-4,6-9,13,15,19,25H,2,5,10-12H2,1H3/t15-,19+/m1/s1
InChIKeyCEXJMQIBMUOJCN-BEFAXECRSA-N
MW381.50 g/mol
LogP3.32
Rot. Bonds5

About [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 135110554) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID135110554
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)cs1
InChIInChI=1S/C21H23N3O2S/c1-2-5-20-23-18(13-27-20)21(26)24-11-15(19(25)12-24)10-14-8-9-22-17-7-4-3-6-16(14)17/h3-4,6-9,13,15,19,25H,2,5,10-12H2,1H3/t15-,19+/m1/s1
InChIKeyCEXJMQIBMUOJCN-BEFAXECRSA-N
XLogP3.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707297
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1-methylcyclohexyl)methanone
CID 134714216
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 155507941
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 155496034
(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135114349
1-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 135096170
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72900431
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 134701685

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 135110554) is [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2C[C@@H](Cc3ccnc4ccccc34)[C@@H](O)C2)cs1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is CEXJMQIBMUOJCN-BEFAXECRSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-5-20-23-18(13-27-20)21(26)24-11-15(19(25)12-24)10-14-8-9-22-17-7-4-3-6-16(14)17/h3-4,6-9,13,15,19,25H,2,5,10-12H2,1H3/t15-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 135110554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).