2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile

C19H19ClN4O — CID 142423880

IUPAC2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
SMILESCCc1nc2cnc3ccc(Cl)cc3c2n1[C@@H]1CCO[C@H](CC#N)C1
InChIInChI=1S/C19H19ClN4O/c1-2-18-23-17-11-22-16-4-3-12(20)9-15(16)19(17)24(18)13-6-8-25-14(10-13)5-7-21/h3-4,9,11,13-14H,2,5-6,8,10H2,1H3/t13-,14-/m1/s1
InChIKeyJJHOHPOGCOEIHB-ZIAGYGMSSA-N
MW354.84 g/mol
LogP4.43
Rot. Bonds3

About 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile

2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile (PubChem CID 142423880) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
PubChem CID142423880
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
SMILESCCc1nc2cnc3ccc(Cl)cc3c2n1[C@@H]1CCO[C@H](CC#N)C1
InChIInChI=1S/C19H19ClN4O/c1-2-18-23-17-11-22-16-4-3-12(20)9-15(16)19(17)24(18)13-6-8-25-14(10-13)5-7-21/h3-4,9,11,13-14H,2,5-6,8,10H2,1H3/t13-,14-/m1/s1
InChIKeyJJHOHPOGCOEIHB-ZIAGYGMSSA-N
XLogP4.43
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile (CID 142423880) is 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile is CCc1nc2cnc3ccc(Cl)cc3c2n1[C@@H]1CCO[C@H](CC#N)C1.
What is the InChIKey of 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile?
The InChIKey is JJHOHPOGCOEIHB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-2-18-23-17-11-22-16-4-3-12(20)9-15(16)19(17)24(18)13-6-8-25-14(10-13)5-7-21/h3-4,9,11,13-14H,2,5-6,8,10H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile?
2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile has a molecular weight of 354.84 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile is sourced from PubChem (CID 142423880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).