(E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride

C29H36ClN5O2 — CID 69453850

About (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride

(E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride (PubChem CID 69453850) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride
• PubChem CID: 69453850
• Molecular Formula: C29H36ClN5O2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.26
• IUPAC Name: (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride
• SMILES: Cc1ccccc1N1CN(Cc2ccc(/C=C/C(=O)Nc3cc(C(C)(C)C)nn3C)cc2)CCC1=O.Cl
• InChI: InChI=1S/C29H35N5O2.ClH/c1-21-8-6-7-9-24(21)34-20-33(17-16-28(34)36)19-23-12-10-22(11-13-23)14-15-27(35)30-26-18-25(29(2,3)4)31-32(26)5;/h6-15,18H,16-17,19-20H2,1-5H3,(H,30,35);1H/b15-14+
• InChIKey: RRGXXMPZUOVDCD-WPDLWGESSA-N
• XLogP: 5.30
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride (CID 69453850) is (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride is Cc1ccccc1N1CN(Cc2ccc(/C=C/C(=O)Nc3cc(C(C)(C)C)nn3C)cc2)CCC1=O.Cl.

What is the InChIKey of (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride?

The InChIKey is RRGXXMPZUOVDCD-WPDLWGESSA-N. The full InChI is InChI=1S/C29H35N5O2.ClH/c1-21-8-6-7-9-24(21)34-20-33(17-16-28(34)36)19-23-12-10-22(11-13-23)14-15-27(35)30-26-18-25(29(2,3)4)31-32(26)5;/h6-15,18H,16-17,19-20H2,1-5H3,(H,30,35);1H/b15-14+;.

What are the key properties of (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride?

(E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride has a molecular weight of 522.09 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 69453850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).