3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile

C19H17N5O — CID 155502589

IUPAC3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C19H17N5O/c20-10-17-19(23-8-7-22-17)24-11-14(18(25)12-24)9-13-5-6-21-16-4-2-1-3-15(13)16/h1-8,14,18,25H,9,11-12H2/t14-,18+/m1/s1
InChIKeyYMSBXJKGJKUMGS-KDOFPFPSSA-N
MW331.38 g/mol
LogP1.94
Rot. Bonds3

About 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile

3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 155502589) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
PubChem CID155502589
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C19H17N5O/c20-10-17-19(23-8-7-22-17)24-11-14(18(25)12-24)9-13-5-6-21-16-4-2-1-3-15(13)16/h1-8,14,18,25H,9,11-12H2/t14-,18+/m1/s1
InChIKeyYMSBXJKGJKUMGS-KDOFPFPSSA-N
XLogP1.94
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 155502094
(3S,4R)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 135103759
(3S,4R)-1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 157013278
(3R,4R)-1-(2-amino-7H-purin-6-yl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155909247
methyl 5-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 155501230
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
(3S,4R)-1-(4-methylpent-3-enyl)-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 135109527
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134697914
(3R,4R)-1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 135116928
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
2-cyclohexyl-1-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134712272

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile (CID 155502589) is 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1.
What is the InChIKey of 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is YMSBXJKGJKUMGS-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H17N5O/c20-10-17-19(23-8-7-22-17)24-11-14(18(25)12-24)9-13-5-6-21-16-4-2-1-3-15(13)16/h1-8,14,18,25H,9,11-12H2/t14-,18+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile?
3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 155502589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).