6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H28ClN3O4 — CID 156876699

IUPAC6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C25H28ClN3O4/c1-14-11-16(15(2)27-18-5-6-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(3,4)8-10-29/h5-6,11-13,15,27H,7-10H2,1-4H3,(H,31,32)/t15-/m1/s1
InChIKeyYFJWOGCAORAFOW-OAHLLOKOSA-N
MW469.97 g/mol
LogP5.65
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 156876699) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID156876699
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C25H28ClN3O4/c1-14-11-16(15(2)27-18-5-6-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(3,4)8-10-29/h5-6,11-13,15,27H,7-10H2,1-4H3,(H,31,32)/t15-/m1/s1
InChIKeyYFJWOGCAORAFOW-OAHLLOKOSA-N
XLogP5.65
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 156876699) is 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is YFJWOGCAORAFOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-14-11-16(15(2)27-18-5-6-20(26)28-22(18)24(31)32)23-17(12-14)19(30)13-21(33-23)29-9-7-25(3,4)8-10-29/h5-6,11-13,15,27H,7-10H2,1-4H3,(H,31,32)/t15-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 469.97 g/mol, XLogP of 5.65, 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-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).