N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide

C30H39N7O2 — CID 169083061

About N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide

N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 169083061) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 169083061
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: C=CC(=O)N(CC)C1CCCN(c2cnccc2-c2ccc(Cn3cc(C(=O)NC(C)(C)C)nn3)c(C)c2)C1
• InChI: InChI=1S/C30H39N7O2/c1-7-28(38)37(8-2)24-10-9-15-35(19-24)27-17-31-14-13-25(27)22-11-12-23(21(3)16-22)18-36-20-26(33-34-36)29(39)32-30(4,5)6/h7,11-14,16-17,20,24H,1,8-10,15,18-19H2,2-6H3,(H,32,39)
• InChIKey: WBOBUUIMIFUAOQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (CID 169083061) is N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is C=CC(=O)N(CC)C1CCCN(c2cnccc2-c2ccc(Cn3cc(C(=O)NC(C)(C)C)nn3)c(C)c2)C1.

What is the InChIKey of N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The InChIKey is WBOBUUIMIFUAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-7-28(38)37(8-2)24-10-9-15-35(19-24)27-17-31-14-13-25(27)22-11-12-23(21(3)16-22)18-36-20-26(33-34-36)29(39)32-30(4,5)6/h7,11-14,16-17,20,24H,1,8-10,15,18-19H2,2-6H3,(H,32,39).

What are the key properties of N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-[[4-[3-[3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 169083061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).