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

C29H35N7O3 — CID 169083015

About 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide

5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 169083015) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 169083015
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
• SMILES: C=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(Cn3nnc(C(N)=O)c3C(C)(C)C)c(C)c2)C1=O
• InChI: InChI=1S/C29H35N7O3/c1-7-24(37)34(6)22-9-8-14-35(28(22)39)23-16-31-13-12-21(23)19-10-11-20(18(2)15-19)17-36-26(29(3,4)5)25(27(30)38)32-33-36/h7,10-13,15-16,22H,1,8-9,14,17H2,2-6H3,(H2,30,38)
• InChIKey: MGLFJGNEBRLYKE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.23
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 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (CID 169083015) is 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N(C)C1CCCN(c2cnccc2-c2ccc(Cn3nnc(C(N)=O)c3C(C)(C)C)c(C)c2)C1=O.

What is the InChIKey of 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?

The InChIKey is MGLFJGNEBRLYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-7-24(37)34(6)22-9-8-14-35(28(22)39)23-16-31-13-12-21(23)19-10-11-20(18(2)15-19)17-36-26(29(3,4)5)25(27(30)38)32-33-36/h7,10-13,15-16,22H,1,8-9,14,17H2,2-6H3,(H2,30,38).

What are the key properties of 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?

5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopiperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 169083015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).