3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

C27H27ClN6O2 — CID 172521050

About 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid

3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 172521050) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
• PubChem CID: 172521050
• Molecular Formula: C27H27ClN6O2
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.19
• IUPAC Name: 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-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(N3C4CC5CC(C4)CC3C5)c(C#N)nc2c1
• InChI: InChI=1S/C27H27ClN6O2/c1-13-5-19(14(2)30-20-3-4-23(28)32-25(20)27(35)36)24-21(6-13)31-22(12-29)26(33-24)34-17-8-15-7-16(10-17)11-18(34)9-15/h3-6,14-18,30H,7-11H2,1-2H3,(H,35,36)/t14-,15?,16?,17?,18?/m0/s1
• InChIKey: CQBWQMUTGGLGTD-NUVRTYOOSA-N
• XLogP: 5.50
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	5.50
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-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The IUPAC name of 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 172521050) is 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

What is the SMILES notation for 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The canonical SMILES for 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-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(N3C4CC5CC(C4)CC3C5)c(C#N)nc2c1.

What is the InChIKey of 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

The InChIKey is CQBWQMUTGGLGTD-NUVRTYOOSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-13-5-19(14(2)30-20-3-4-23(28)32-25(20)27(35)36)24-21(6-13)31-22(12-29)26(33-24)34-17-8-15-7-16(10-17)11-18(34)9-15/h3-6,14-18,30H,7-11H2,1-2H3,(H,35,36)/t14-,15?,16?,17?,18?/m0/s1.

What are the key properties of 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?

3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 503.01 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-1-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-cyano-7-methylquinoxalin-5-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 172521050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).