6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile

C18H18N6O — CID 166985665

IUPAC6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile
SMILESCCc1ccc2[nH]c(=O)c(C#N)c(N3CC[C@@H](n4nccn4)C3)c2c1
InChIInChI=1S/C18H18N6O/c1-2-12-3-4-16-14(9-12)17(15(10-19)18(25)22-16)23-8-5-13(11-23)24-20-6-7-21-24/h3-4,6-7,9,13H,2,5,8,11H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyOBFFQVPZDZIZBE-CYBMUJFWSA-N
MW334.38 g/mol
LogP2.01
Rot. Bonds3

About 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile

6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile (PubChem CID 166985665) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile
PubChem CID166985665
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile
SMILESCCc1ccc2[nH]c(=O)c(C#N)c(N3CC[C@@H](n4nccn4)C3)c2c1
InChIInChI=1S/C18H18N6O/c1-2-12-3-4-16-14(9-12)17(15(10-19)18(25)22-16)23-8-5-13(11-23)24-20-6-7-21-24/h3-4,6-7,9,13H,2,5,8,11H2,1H3,(H,22,25)/t13-/m1/s1
InChIKeyOBFFQVPZDZIZBE-CYBMUJFWSA-N
XLogP2.01
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile?
The IUPAC name of 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile (CID 166985665) is 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile?
The canonical SMILES for 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile is CCc1ccc2[nH]c(=O)c(C#N)c(N3CC[C@@H](n4nccn4)C3)c2c1.
What is the InChIKey of 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile?
The InChIKey is OBFFQVPZDZIZBE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N6O/c1-2-12-3-4-16-14(9-12)17(15(10-19)18(25)22-16)23-8-5-13(11-23)24-20-6-7-21-24/h3-4,6-7,9,13H,2,5,8,11H2,1H3,(H,22,25)/t13-/m1/s1.
What are the key properties of 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile?
6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-oxo-4-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 166985665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).