6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H26ClN5O4 — CID 176864227

About 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864227) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864227
• Molecular Formula: C26H26ClN5O4
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CCC(C#N)(CC3)CO4)c(C)c(=O)n2c1
• InChI: InChI=1S/C26H26ClN5O4/c1-14-10-17(16(3)29-18-4-5-19(27)30-20(18)24(34)35)22-31-21(15(2)23(33)32(22)11-14)26-8-6-25(12-28,7-9-26)13-36-26/h4-5,10-11,16,29H,6-9,13H2,1-3H3,(H,34,35)/t16-,25?,26?/m1/s1
• InChIKey: BNVQVTJDYDKZKN-YEGPNJTKSA-N
• XLogP: 4.54
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864227) is 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C34CCC(C#N)(CC3)CO4)c(C)c(=O)n2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is BNVQVTJDYDKZKN-YEGPNJTKSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-14-10-17(16(3)29-18-4-5-19(27)30-20(18)24(34)35)22-31-21(15(2)23(33)32(22)11-14)26-8-6-25(12-28,7-9-26)13-36-26/h4-5,10-11,16,29H,6-9,13H2,1-3H3,(H,34,35)/t16-,25?,26?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 507.98 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(4-cyano-2-oxabicyclo[2.2.2]octan-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).