2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

C22H25ClN2O3 — CID 70497024

IUPAC2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)CC(c2cc(N3CCOCC3)ccc2Cl)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25ClN2O3/c1-22(2)13-20(24-19-6-3-14(21(26)27)11-17(19)22)16-12-15(4-5-18(16)23)25-7-9-28-10-8-25/h3-6,11-12,20,24H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyIXORCAHSHNAEEP-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.71
Rot. Bonds3

About 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 70497024) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID70497024
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC1(C)CC(c2cc(N3CCOCC3)ccc2Cl)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C22H25ClN2O3/c1-22(2)13-20(24-19-6-3-14(21(26)27)11-17(19)22)16-12-15(4-5-18(16)23)25-7-9-28-10-8-25/h3-6,11-12,20,24H,7-10,13H2,1-2H3,(H,26,27)
InChIKeyIXORCAHSHNAEEP-UHFFFAOYSA-N
XLogP4.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (CID 70497024) is 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is CC1(C)CC(c2cc(N3CCOCC3)ccc2Cl)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is IXORCAHSHNAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-22(2)13-20(24-19-6-3-14(21(26)27)11-17(19)22)16-12-15(4-5-18(16)23)25-7-9-28-10-8-25/h3-6,11-12,20,24H,7-10,13H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 400.91 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 70497024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).