6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid

C23H23ClN6O2 — CID 172521135

IUPAC6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1
InChIInChI=1S/C23H23ClN6O2/c1-12-9-15(13(2)27-16-3-4-19(24)29-22(16)23(31)32)21-17(10-12)28-18(11-25)20(30-21)14-5-7-26-8-6-14/h3-4,9-10,13-14,26-27H,5-8H2,1-2H3,(H,31,32)/t13-/m1/s1
InChIKeyRIURADNANFWHHH-CYBMUJFWSA-N
MW450.93 g/mol
LogP4.20
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521135) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
PubChem CID172521135
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1
InChIInChI=1S/C23H23ClN6O2/c1-12-9-15(13(2)27-16-3-4-19(24)29-22(16)23(31)32)21-17(10-12)28-18(11-25)20(30-21)14-5-7-26-8-6-14/h3-4,9-10,13-14,26-27H,5-8H2,1-2H3,(H,31,32)/t13-/m1/s1
InChIKeyRIURADNANFWHHH-CYBMUJFWSA-N
XLogP4.20
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid (CID 172521135) is 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(C3CCNCC3)c(C#N)nc2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is RIURADNANFWHHH-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-12-9-15(13(2)27-16-3-4-19(24)29-22(16)23(31)32)21-17(10-12)28-18(11-25)20(30-21)14-5-7-26-8-6-14/h3-4,9-10,13-14,26-27H,5-8H2,1-2H3,(H,31,32)/t13-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 450.93 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).