2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid

C19H31N3O2 — CID 167877090

IUPAC2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1nc(N2CCN(C(C)(C)CC(C)(C)C)CC2)ccc1C(=O)O
InChIInChI=1S/C19H31N3O2/c1-14-15(17(23)24)7-8-16(20-14)21-9-11-22(12-10-21)19(5,6)13-18(2,3)4/h7-8H,9-13H2,1-6H3,(H,23,24)
InChIKeyJZONGBPHIYUSPS-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.43
Rot. Bonds4

About 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid

2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 167877090) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID167877090
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1nc(N2CCN(C(C)(C)CC(C)(C)C)CC2)ccc1C(=O)O
InChIInChI=1S/C19H31N3O2/c1-14-15(17(23)24)7-8-16(20-14)21-9-11-22(12-10-21)19(5,6)13-18(2,3)4/h7-8H,9-13H2,1-6H3,(H,23,24)
InChIKeyJZONGBPHIYUSPS-UHFFFAOYSA-N
XLogP3.43
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 167877090) is 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1nc(N2CCN(C(C)(C)CC(C)(C)C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JZONGBPHIYUSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-14-15(17(23)24)7-8-16(20-14)21-9-11-22(12-10-21)19(5,6)13-18(2,3)4/h7-8H,9-13H2,1-6H3,(H,23,24).
What are the key properties of 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 333.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167877090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).