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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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).