5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile

C22H22ClN3O3 — CID 170254466

About 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile

5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile (PubChem CID 170254466) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile
• PubChem CID: 170254466
• Molecular Formula: C22H22ClN3O3
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.13
• IUPAC Name: 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile
• SMILES: CC(C)Oc1cc2[nH]c(=O)c([C@H](C)Cc3ccc(C#N)n(C)c3=O)cc2cc1Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-12(2)29-20-10-19-15(9-18(20)23)8-17(21(27)25-19)13(3)7-14-5-6-16(11-24)26(4)22(14)28/h5-6,8-10,12-13H,7H2,1-4H3,(H,25,27)/t13-/m1/s1
• InChIKey: SUJWAFREPUXSJY-CYBMUJFWSA-N
• XLogP: 3.89
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile?

The IUPAC name of 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile (CID 170254466) is 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile.

What is the SMILES notation for 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile?

The canonical SMILES for 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile is CC(C)Oc1cc2[nH]c(=O)c([C@H](C)Cc3ccc(C#N)n(C)c3=O)cc2cc1Cl.

What is the InChIKey of 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile?

The InChIKey is SUJWAFREPUXSJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-12(2)29-20-10-19-15(9-18(20)23)8-17(21(27)25-19)13(3)7-14-5-6-16(11-24)26(4)22(14)28/h5-6,8-10,12-13H,7H2,1-4H3,(H,25,27)/t13-/m1/s1.

What are the key properties of 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile?

5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile has a molecular weight of 411.89 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-(6-chloro-2-oxo-7-propan-2-yloxy-1H-quinolin-3-yl)propyl]-1-methyl-6-oxopyridine-2-carbonitrile is sourced from PubChem (CID 170254466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).