2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid

C23H21ClN4O3 — CID 175992727

IUPAC2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12
InChIInChI=1S/C23H21ClN4O3/c1-14(26-20-5-3-2-4-17(20)23(29)30)18-11-16(24)12-19-15(13-25)10-21(27-22(18)19)28-6-8-31-9-7-28/h2-5,10-12,14,26H,6-9H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyMKZLXCDVQLZKPL-CQSZACIVSA-N
MW436.90 g/mol
LogP4.47
Rot. Bonds5

About 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid

2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid (PubChem CID 175992727) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid
PubChem CID175992727
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12
InChIInChI=1S/C23H21ClN4O3/c1-14(26-20-5-3-2-4-17(20)23(29)30)18-11-16(24)12-19-15(13-25)10-21(27-22(18)19)28-6-8-31-9-7-28/h2-5,10-12,14,26H,6-9H2,1H3,(H,29,30)/t14-/m1/s1
InChIKeyMKZLXCDVQLZKPL-CQSZACIVSA-N
XLogP4.47
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid (CID 175992727) is 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid is C[C@@H](Nc1ccccc1C(=O)O)c1cc(Cl)cc2c(C#N)cc(N3CCOCC3)nc12.
What is the InChIKey of 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The InChIKey is MKZLXCDVQLZKPL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14(26-20-5-3-2-4-17(20)23(29)30)18-11-16(24)12-19-15(13-25)10-21(27-22(18)19)28-6-8-31-9-7-28/h2-5,10-12,14,26H,6-9H2,1H3,(H,29,30)/t14-/m1/s1.
What are the key properties of 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 175992727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).