ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H40N8O3 — CID 139362633

About ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139362633) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 139362633
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(O)NCCCN5CCN(C)CC5)cc4)nc23)CC1
• InChI: InChI=1S/C29H40N8O3/c1-3-40-29(39)36-16-11-22(12-17-36)25-6-4-15-37-26(25)32-28(33-37)31-24-9-7-23(8-10-24)27(38)30-13-5-14-35-20-18-34(2)19-21-35/h4,6-11,15,27,30,38H,3,5,12-14,16-21H2,1-2H3,(H,31,33)
• InChIKey: LLPHSPHNSFZGAC-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 110.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139362633) is ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(O)NCCCN5CCN(C)CC5)cc4)nc23)CC1.

What is the InChIKey of ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is LLPHSPHNSFZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-3-40-29(39)36-16-11-22(12-17-36)25-6-4-15-37-26(25)32-28(33-37)31-24-9-7-23(8-10-24)27(38)30-13-5-14-35-20-18-34(2)19-21-35/h4,6-11,15,27,30,38H,3,5,12-14,16-21H2,1-2H3,(H,31,33).

What are the key properties of ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[hydroxy-[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139362633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).