ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

C29H29N5O5 — CID 88502156

About ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 88502156) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 88502156
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: C#Cc1cccc(C2C(C(=O)Nc3ccc(C4=N[NH+]([O-])C(=O)CC4C)cc3)=C(C)NC(N)=C2C(=O)OCC)c1
• InChI: InChI=1S/C29H29N5O5/c1-5-18-8-7-9-20(15-18)24-23(17(4)31-27(30)25(24)29(37)39-6-2)28(36)32-21-12-10-19(11-13-21)26-16(3)14-22(35)34(38)33-26/h1,7-13,15-16,24,31,34H,6,14,30H2,2-4H3,(H,32,36)
• InChIKey: AXSJLWUCCIONNB-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 150.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (CID 88502156) is ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is C#Cc1cccc(C2C(C(=O)Nc3ccc(C4=N[NH+]([O-])C(=O)CC4C)cc3)=C(C)NC(N)=C2C(=O)OCC)c1.

What is the InChIKey of ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is AXSJLWUCCIONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-5-18-8-7-9-20(15-18)24-23(17(4)31-27(30)25(24)29(37)39-6-2)28(36)32-21-12-10-19(11-13-21)26-16(3)14-22(35)34(38)33-26/h1,7-13,15-16,24,31,34H,6,14,30H2,2-4H3,(H,32,36).

What are the key properties of ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-4-(3-ethynylphenyl)-6-methyl-5-[[4-(4-methyl-1-oxido-6-oxo-4,5-dihydro-1H-pyridazin-1-ium-3-yl)phenyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 88502156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).