1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid

C47H47N3O7 — CID 157235654

About 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid

1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 157235654) has the molecular formula C47H47N3O7 and a molecular weight of 765.91 g/mol. Its IUPAC name is 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid
• PubChem CID: 157235654
• Molecular Formula: C47H47N3O7
• Molecular Weight: 765.91 g/mol
• Exact Mass: 765.34
• IUPAC Name: 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid
• SMILES: C1CCOCC1.CC(=O)Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1.CC(=O)Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
• InChI: InChI=1S/C23H22N2O3.C19H15NO3.C5H10O/c1-16(26)14-17-6-8-18(9-7-17)22-15-20(19-4-2-3-5-21(19)24-22)23(27)25-10-12-28-13-11-25;1-12(21)10-13-6-8-14(9-7-13)18-11-16(19(22)23)15-4-2-3-5-17(15)20-18;1-2-4-6-5-3-1/h2-9,15H,10-14H2,1H3;2-9,11H,10H2,1H3,(H,22,23);1-5H2
• InChIKey: AUPIRQSKWPYENM-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 135.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.91
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid (CID 157235654) is 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid is C1CCOCC1.CC(=O)Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1.CC(=O)Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.

What is the InChIKey of 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid?

The InChIKey is AUPIRQSKWPYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C19H15NO3.C5H10O/c1-16(26)14-17-6-8-18(9-7-17)22-15-20(19-4-2-3-5-21(19)24-22)23(27)25-10-12-28-13-11-25;1-12(21)10-13-6-8-14(9-7-13)18-11-16(19(22)23)15-4-2-3-5-17(15)20-18;1-2-4-6-5-3-1/h2-9,15H,10-14H2,1H3;2-9,11H,10H2,1H3,(H,22,23);1-5H2.

What are the key properties of 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid?

1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 765.91 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]phenyl]propan-2-one;oxane;2-[4-(2-oxopropyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 157235654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).