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

C35H39N5O4 — CID 11851678

IUPAC4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)CC3)cc2)n1
InChIInChI=1S/C35H39N5O4/c1-22-28(7-6-8-29(22)38-32(42)23-9-13-25(14-10-23)35(2,3)4)30-21-39(5)34(44)31(37-30)36-26-15-11-24(12-16-26)33(43)40-19-17-27(41)18-20-40/h6-16,21,27,41H,17-20H2,1-5H3,(H,36,37)(H,38,42)
InChIKeyFRXJSFHZXMXJDP-UHFFFAOYSA-N
MW593.73 g/mol
LogP5.65
Rot. Bonds6

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

4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11851678) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11851678
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC Name4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)CC3)cc2)n1
InChIInChI=1S/C35H39N5O4/c1-22-28(7-6-8-29(22)38-32(42)23-9-13-25(14-10-23)35(2,3)4)30-21-39(5)34(44)31(37-30)36-26-15-11-24(12-16-26)33(43)40-19-17-27(41)18-20-40/h6-16,21,27,41H,17-20H2,1-5H3,(H,36,37)(H,38,42)
InChIKeyFRXJSFHZXMXJDP-UHFFFAOYSA-N
XLogP5.65
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11851678) is 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)CC3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is FRXJSFHZXMXJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-22-28(7-6-8-29(22)38-32(42)23-9-13-25(14-10-23)35(2,3)4)30-21-39(5)34(44)31(37-30)36-26-15-11-24(12-16-26)33(43)40-19-17-27(41)18-20-40/h6-16,21,27,41H,17-20H2,1-5H3,(H,36,37)(H,38,42).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 593.73 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 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-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11851678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).