6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H28ClN3O4 — CID 176864460

About 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864460) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864460
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(C34CCC(C#N)(CC3)CC4)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H28ClN3O4/c1-15-12-18(17(3)31-20-4-5-21(29)32-22(20)26(34)35)24-19(13-15)23(33)16(2)25(36-24)28-9-6-27(14-30,7-10-28)8-11-28/h4-5,12-13,17,31H,6-11H2,1-3H3,(H,34,35)/t17-,27?,28?/m1/s1
• InChIKey: QHDSQKZKJGYZNO-ZRBSRWLZSA-N
• XLogP: 6.45
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864460) is 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(C34CCC(C#N)(CC3)CC4)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is QHDSQKZKJGYZNO-ZRBSRWLZSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-15-12-18(17(3)31-20-4-5-21(29)32-22(20)26(34)35)24-19(13-15)23(33)16(2)25(36-24)28-9-6-27(14-30,7-10-28)8-11-28/h4-5,12-13,17,31H,6-11H2,1-3H3,(H,34,35)/t17-,27?,28?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 506.00 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(4-cyano-1-bicyclo[2.2.2]octanyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).