4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C35H41N5O3 — CID 11852096

IUPAC4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCOC1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H41N5O3/c1-23-29(8-7-9-30(23)38-33(41)24-10-12-25(13-11-24)35(2,3)4)31-22-39(5)34(42)32(37-31)36-26-14-16-27(17-15-26)40-20-18-28(43-6)19-21-40/h7-17,22,28H,18-21H2,1-6H3,(H,36,37)(H,38,41)
InChIKeySLHCXTMYJRQKSH-UHFFFAOYSA-N
MW579.75 g/mol
LogP6.66
Rot. Bonds7

About 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11852096) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11852096
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC Name4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCOC1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H41N5O3/c1-23-29(8-7-9-30(23)38-33(41)24-10-12-25(13-11-24)35(2,3)4)31-22-39(5)34(42)32(37-31)36-26-14-16-27(17-15-26)40-20-18-28(43-6)19-21-40/h7-17,22,28H,18-21H2,1-6H3,(H,36,37)(H,38,41)
InChIKeySLHCXTMYJRQKSH-UHFFFAOYSA-N
XLogP6.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11852096) is 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is COC1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is SLHCXTMYJRQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-23-29(8-7-9-30(23)38-33(41)24-10-12-25(13-11-24)35(2,3)4)31-22-39(5)34(42)32(37-31)36-26-14-16-27(17-15-26)40-20-18-28(43-6)19-21-40/h7-17,22,28H,18-21H2,1-6H3,(H,36,37)(H,38,41).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 579.75 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-(4-methoxypiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).