1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide

C30H39N7O3 — CID 156538784

About 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide

1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 156538784) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 156538784
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: Cc1cc(-c2ccncc2OC2CCN(C(=O)C=CCN(C)C)C2)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
• InChI: InChI=1S/C30H39N7O3/c1-21-16-22(9-10-23(21)17-32-29(39)26-20-37(34-33-26)30(2,3)4)25-11-13-31-18-27(25)40-24-12-15-36(19-24)28(38)8-7-14-35(5)6/h7-11,13,16,18,20,24H,12,14-15,17,19H2,1-6H3,(H,32,39)
• InChIKey: HWDCCHAMWTUENA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (CID 156538784) is 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is Cc1cc(-c2ccncc2OC2CCN(C(=O)C=CCN(C)C)C2)ccc1CNC(=O)c1cn(C(C)(C)C)nn1.

What is the InChIKey of 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The InChIKey is HWDCCHAMWTUENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-21-16-22(9-10-23(21)17-32-29(39)26-20-37(34-33-26)30(2,3)4)25-11-13-31-18-27(25)40-24-12-15-36(19-24)28(38)8-7-14-35(5)6/h7-11,13,16,18,20,24H,12,14-15,17,19H2,1-6H3,(H,32,39).

What are the key properties of 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[3-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]oxy-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 156538784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).