8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate

C16H18ClN3O3 — CID 7749027

IUPAC8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate
SMILESO=C([O-])c1cnc2c(Cl)cccc2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C16H18ClN3O3/c17-13-3-1-2-11-14(12(16(21)22)10-19-15(11)13)18-4-5-20-6-8-23-9-7-20/h1-3,10H,4-9H2,(H,18,19)(H,21,22)
InChIKeyRLUYINPAPQZEFC-UHFFFAOYSA-N
MW335.79 g/mol
LogP-0.42
Rot. Bonds5

About 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate

8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate (PubChem CID 7749027) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Name8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate
PubChem CID7749027
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate
SMILESO=C([O-])c1cnc2c(Cl)cccc2c1NCC[NH+]1CCOCC1
InChIInChI=1S/C16H18ClN3O3/c17-13-3-1-2-11-14(12(16(21)22)10-19-15(11)13)18-4-5-20-6-8-23-9-7-20/h1-3,10H,4-9H2,(H,18,19)(H,21,22)
InChIKeyRLUYINPAPQZEFC-UHFFFAOYSA-N
XLogP-0.42
TPSA78.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate?
The IUPAC name of 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate (CID 7749027) is 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate.
What is the SMILES notation for 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate?
The canonical SMILES for 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate is O=C([O-])c1cnc2c(Cl)cccc2c1NCC[NH+]1CCOCC1.
What is the InChIKey of 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate?
The InChIKey is RLUYINPAPQZEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c17-13-3-1-2-11-14(12(16(21)22)10-19-15(11)13)18-4-5-20-6-8-23-9-7-20/h1-3,10H,4-9H2,(H,18,19)(H,21,22).
What are the key properties of 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate?
8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate has a molecular weight of 335.79 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2-morpholin-4-ium-4-ylethylamino)quinoline-3-carboxylate is sourced from PubChem (CID 7749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).