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

C30H39N7O2 — CID 162725054

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

1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (PubChem CID 162725054) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• PubChem CID: 162725054
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide
• SMILES: C=CC(=O)N(CC)[C@@H]1CCCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1
• InChI: InChI=1S/C30H39N7O2/c1-7-28(38)36(8-2)24-10-9-15-35(19-24)27-18-31-14-13-25(27)22-11-12-23(21(3)16-22)17-32-29(39)26-20-37(34-33-26)30(4,5)6/h7,11-14,16,18,20,24H,1,8-10,15,17,19H2,2-6H3,(H,32,39)/t24-/m1/s1
• InChIKey: JVNPNCYZXHXWIQ-XMMPIXPASA-N
• XLogP: 4.34
• 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	4.34
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 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide (CID 162725054) is 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is C=CC(=O)N(CC)[C@@H]1CCCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1.

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

The InChIKey is JVNPNCYZXHXWIQ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H39N7O2/c1-7-28(38)36(8-2)24-10-9-15-35(19-24)27-18-31-14-13-25(27)22-11-12-23(21(3)16-22)17-32-29(39)26-20-37(34-33-26)30(4,5)6/h7,11-14,16,18,20,24H,1,8-10,15,17,19H2,2-6H3,(H,32,39)/t24-/m1/s1.

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

1-tert-butyl-N-[[4-[3-[(3R)-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 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[4-[3-[(3R)-3-[ethyl(prop-2-enoyl)amino]piperidin-1-yl]-4-pyridinyl]-2-methylphenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162725054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).