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

C28H34N6O2 — CID 170551171

IUPAC1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(c2cnccc2-c2ccc(Cc3c(C(N)=O)nnn3C(C)(C)C)c(C)c2)C1
InChIInChI=1S/C28H34N6O2/c1-6-25(35)33-13-7-8-21(17-33)23-16-30-12-11-22(23)20-10-9-19(18(2)14-20)15-24-26(27(29)36)31-32-34(24)28(3,4)5/h6,9-12,14,16,21H,1,7-8,13,15,17H2,2-5H3,(H2,29,36)
InChIKeyCRWZWIGPYNNYSZ-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.99
Rot. Bonds6

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

1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 170551171) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID170551171
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(c2cnccc2-c2ccc(Cc3c(C(N)=O)nnn3C(C)(C)C)c(C)c2)C1
InChIInChI=1S/C28H34N6O2/c1-6-25(35)33-13-7-8-21(17-33)23-16-30-12-11-22(23)20-10-9-19(18(2)14-20)15-24-26(27(29)36)31-32-34(24)28(3,4)5/h6,9-12,14,16,21H,1,7-8,13,15,17H2,2-5H3,(H2,29,36)
InChIKeyCRWZWIGPYNNYSZ-UHFFFAOYSA-N
XLogP3.99
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide (CID 170551171) is 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N1CCCC(c2cnccc2-c2ccc(Cc3c(C(N)=O)nnn3C(C)(C)C)c(C)c2)C1.
What is the InChIKey of 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is CRWZWIGPYNNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-6-25(35)33-13-7-8-21(17-33)23-16-30-12-11-22(23)20-10-9-19(18(2)14-20)15-24-26(27(29)36)31-32-34(24)28(3,4)5/h6,9-12,14,16,21H,1,7-8,13,15,17H2,2-5H3,(H2,29,36).
What are the key properties of 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide?
1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[2-methyl-4-[3-(1-prop-2-enoylpiperidin-3-yl)-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 170551171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).