(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C22H26N6O3 — CID 20694723

IUPAC(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccn2c(CCC3CCNCC3)nnc12)c1cccnc1
InChIInChI=1S/C22H26N6O3/c29-20(30)13-18(16-3-1-9-24-14-16)25-22(31)17-4-2-12-28-19(26-27-21(17)28)6-5-15-7-10-23-11-8-15/h1-4,9,12,14-15,18,23H,5-8,10-11,13H2,(H,25,31)(H,29,30)/t18-/m0/s1
InChIKeyIYENZWRUEZBYIV-SFHVURJKSA-N
MW422.49 g/mol
LogP2.00
Rot. Bonds8

About (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 20694723) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID20694723
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1cccn2c(CCC3CCNCC3)nnc12)c1cccnc1
InChIInChI=1S/C22H26N6O3/c29-20(30)13-18(16-3-1-9-24-14-16)25-22(31)17-4-2-12-28-19(26-27-21(17)28)6-5-15-7-10-23-11-8-15/h1-4,9,12,14-15,18,23H,5-8,10-11,13H2,(H,25,31)(H,29,30)/t18-/m0/s1
InChIKeyIYENZWRUEZBYIV-SFHVURJKSA-N
XLogP2.00
TPSA121.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 20694723) is (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)c1cccn2c(CCC3CCNCC3)nnc12)c1cccnc1.
What is the InChIKey of (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IYENZWRUEZBYIV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O3/c29-20(30)13-18(16-3-1-9-24-14-16)25-22(31)17-4-2-12-28-19(26-27-21(17)28)6-5-15-7-10-23-11-8-15/h1-4,9,12,14-15,18,23H,5-8,10-11,13H2,(H,25,31)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 422.49 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(2-piperidin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 20694723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).