1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid

C24H26N6O3 — CID 146559639

IUPAC1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(N4CCC(C(=O)O)CC4)cc3C2=O)n1
InChIInChI=1S/C24H26N6O3/c1-15(2)30-14-25-27-22(30)20-4-3-5-21(26-20)29-13-17-6-7-18(12-19(17)23(29)31)28-10-8-16(9-11-28)24(32)33/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,32,33)
InChIKeyRHUGOVGFFPSPBV-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.38
Rot. Bonds5

About 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid

1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid (PubChem CID 146559639) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid
PubChem CID146559639
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(N4CCC(C(=O)O)CC4)cc3C2=O)n1
InChIInChI=1S/C24H26N6O3/c1-15(2)30-14-25-27-22(30)20-4-3-5-21(26-20)29-13-17-6-7-18(12-19(17)23(29)31)28-10-8-16(9-11-28)24(32)33/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,32,33)
InChIKeyRHUGOVGFFPSPBV-UHFFFAOYSA-N
XLogP3.38
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid (CID 146559639) is 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(N4CCC(C(=O)O)CC4)cc3C2=O)n1.
What is the InChIKey of 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is RHUGOVGFFPSPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-15(2)30-14-25-27-22(30)20-4-3-5-21(26-20)29-13-17-6-7-18(12-19(17)23(29)31)28-10-8-16(9-11-28)24(32)33/h3-7,12,14-16H,8-11,13H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid?
1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146559639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).