2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid

C25H30N4O3 — CID 171520596

IUPAC2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid
SMILESCc1cc2c(=O)cc(N3CCC(C)(C)CC3)[nH]c2c(C(C)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C25H30N4O3/c1-15-13-18-20(30)14-21(29-11-9-25(3,4)10-12-29)28-23(18)22(26-15)16(2)27-19-8-6-5-7-17(19)24(31)32/h5-8,13-14,16,27H,9-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyOCBGBRUHLWUOSB-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.73
Rot. Bonds5

About 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid

2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid (PubChem CID 171520596) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid
PubChem CID171520596
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid
SMILESCc1cc2c(=O)cc(N3CCC(C)(C)CC3)[nH]c2c(C(C)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C25H30N4O3/c1-15-13-18-20(30)14-21(29-11-9-25(3,4)10-12-29)28-23(18)22(26-15)16(2)27-19-8-6-5-7-17(19)24(31)32/h5-8,13-14,16,27H,9-12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyOCBGBRUHLWUOSB-UHFFFAOYSA-N
XLogP4.73
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid (CID 171520596) is 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid is Cc1cc2c(=O)cc(N3CCC(C)(C)CC3)[nH]c2c(C(C)Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid?
The InChIKey is OCBGBRUHLWUOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-15-13-18-20(30)14-21(29-11-9-25(3,4)10-12-29)28-23(18)22(26-15)16(2)27-19-8-6-5-7-17(19)24(31)32/h5-8,13-14,16,27H,9-12H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxo-1H-1,7-naphthyridin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 171520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).