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

C28H33N7O3 — CID 162725222

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

1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 162725222) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 162725222
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
• SMILES: C=CC(=O)N(C)C1CCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1=O
• InChI: InChI=1S/C28H33N7O3/c1-7-25(36)33(6)23-11-13-34(27(23)38)24-16-29-12-10-21(24)19-8-9-20(18(2)14-19)15-30-26(37)22-17-35(32-31-22)28(3,4)5/h7-10,12,14,16-17,23H,1,11,13,15H2,2-6H3,(H,30,37)
• InChIKey: HPGJRRORQJDJFI-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.08
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-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (CID 162725222) is 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N(C)C1CCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1=O.

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

The InChIKey is HPGJRRORQJDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-7-25(36)33(6)23-11-13-34(27(23)38)24-16-29-12-10-21(24)19-8-9-20(18(2)14-19)15-30-26(37)22-17-35(32-31-22)28(3,4)5/h7-10,12,14,16-17,23H,1,11,13,15H2,2-6H3,(H,30,37).

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

1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162725222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).