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

IUPAC1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N(C)C1CCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1=O
InChIInChI=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)
InChIKeyHPGJRRORQJDJFI-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.08
Rot. Bonds7

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 Name1-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 CID162725222
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name1-tert-butyl-N-[[2-methyl-4-[3-[3-[methyl(prop-2-enoyl)amino]-2-oxopyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
SMILESC=CC(=O)N(C)C1CCN(c2cnccc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)C1=O
InChIInChI=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)
InChIKeyHPGJRRORQJDJFI-UHFFFAOYSA-N
XLogP3.08
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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).