3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H24N4O3 — CID 177167522

About 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 177167522) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 177167522
• Molecular Formula: C24H24N4O3
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.18
• IUPAC Name: 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2cc([C@H]3CCCOC3)c(C#N)nc2c1
• InChI: InChI=1S/C24H24N4O3/c1-14-9-17(15(2)27-20-6-3-7-26-23(20)24(29)30)19-11-18(16-5-4-8-31-13-16)22(12-25)28-21(19)10-14/h3,6-7,9-11,15-16,27H,4-5,8,13H2,1-2H3,(H,29,30)/t15-,16+/m1/s1
• InChIKey: BDKRFTQPPIOHNN-CVEARBPZSA-N
• XLogP: 4.58
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 177167522) is 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2cc([C@H]3CCCOC3)c(C#N)nc2c1.

What is the InChIKey of 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is BDKRFTQPPIOHNN-CVEARBPZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-9-17(15(2)27-20-6-3-7-26-23(20)24(29)30)19-11-18(16-5-4-8-31-13-16)22(12-25)28-21(19)10-14/h3,6-7,9-11,15-16,27H,4-5,8,13H2,1-2H3,(H,29,30)/t15-,16+/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 416.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-cyano-7-methyl-3-[(3R)-oxan-3-yl]quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 177167522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).