3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

C28H31ClN6O2 — CID 172521806

About 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 172521806) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 172521806
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CCCCCCC4C3)c(C#N)nc2c1
• InChI: InChI=1S/C28H31ClN6O2/c1-16-11-20(17(2)31-21-9-10-24(29)33-26(21)28(36)37)25-22(12-16)32-23(13-30)27(34-25)35-14-18-7-5-3-4-6-8-19(18)15-35/h9-12,17-19,31H,3-8,14-15H2,1-2H3,(H,36,37)/t17-,18?,19?/m1/s1
• InChIKey: YCWLQOQSJDCHRU-LMDPOFIKSA-N
• XLogP: 6.14
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 172521806) is 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CC4CCCCCCC4C3)c(C#N)nc2c1.

What is the InChIKey of 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is YCWLQOQSJDCHRU-LMDPOFIKSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-16-11-20(17(2)31-21-9-10-24(29)33-26(21)28(36)37)25-22(12-16)32-23(13-30)27(34-25)35-14-18-7-5-3-4-6-8-19(18)15-35/h9-12,17-19,31H,3-8,14-15H2,1-2H3,(H,36,37)/t17-,18?,19?/m1/s1.

What are the key properties of 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 519.05 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[3-(1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrol-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 172521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).