(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid

C26H30N6O3 — CID 20694724

IUPAC(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1
InChIInChI=1S/C26H30N6O3/c33-24(34)15-22(19-14-18-4-1-2-6-21(18)28-16-19)29-26(35)20-5-3-13-32-23(30-31-25(20)32)8-7-17-9-11-27-12-10-17/h1-2,4,6-8,14,16-17,20,22,27H,3,5,9-13,15H2,(H,29,35)(H,33,34)/b8-7+/t20?,22-/m0/s1
InChIKeyMCDJJGKLMCJYFS-HLPNFUELSA-N
MW474.57 g/mol
LogP3.05
Rot. Bonds7

About (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid

(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid (PubChem CID 20694724) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
PubChem CID20694724
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1
InChIInChI=1S/C26H30N6O3/c33-24(34)15-22(19-14-18-4-1-2-6-21(18)28-16-19)29-26(35)20-5-3-13-32-23(30-31-25(20)32)8-7-17-9-11-27-12-10-17/h1-2,4,6-8,14,16-17,20,22,27H,3,5,9-13,15H2,(H,29,35)(H,33,34)/b8-7+/t20?,22-/m0/s1
InChIKeyMCDJJGKLMCJYFS-HLPNFUELSA-N
XLogP3.05
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid (CID 20694724) is (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)C1CCCn2c(/C=C/C3CCNCC3)nnc21)c1cnc2ccccc2c1.
What is the InChIKey of (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The InChIKey is MCDJJGKLMCJYFS-HLPNFUELSA-N. The full InChI is InChI=1S/C26H30N6O3/c33-24(34)15-22(19-14-18-4-1-2-6-21(18)28-16-19)29-26(35)20-5-3-13-32-23(30-31-25(20)32)8-7-17-9-11-27-12-10-17/h1-2,4,6-8,14,16-17,20,22,27H,3,5,9-13,15H2,(H,29,35)(H,33,34)/b8-7+/t20?,22-/m0/s1.
What are the key properties of (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid has a molecular weight of 474.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 20694724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).