N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide

C31H37N5O5 — CID 88895949

About N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide

N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide (PubChem CID 88895949) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
• PubChem CID: 88895949
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
• SMILES: COc1ccc(CN(C)CC2N([C@H](C=O)Cc3ccc(O)cc3)C(=O)CN(C)N2C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C31H37N5O5/c1-33(19-25-11-15-28(41-3)16-12-25)20-29-35(26(22-37)17-23-9-13-27(38)14-10-23)30(39)21-34(2)36(29)31(40)32-18-24-7-5-4-6-8-24/h4-16,22,26,29,38H,17-21H2,1-3H3,(H,32,40)/t26-,29?/m0/s1
• InChIKey: FMUQENWRIHDMPU-QUWDGAPNSA-N
• XLogP: 2.87
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The IUPAC name of N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide (CID 88895949) is N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide.

What is the SMILES notation for N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The canonical SMILES for N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide is COc1ccc(CN(C)CC2N([C@H](C=O)Cc3ccc(O)cc3)C(=O)CN(C)N2C(=O)NCc2ccccc2)cc1.

What is the InChIKey of N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?

The InChIKey is FMUQENWRIHDMPU-QUWDGAPNSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-33(19-25-11-15-28(41-3)16-12-25)20-29-35(26(22-37)17-23-9-13-27(38)14-10-23)30(39)21-34(2)36(29)31(40)32-18-24-7-5-4-6-8-24/h4-16,22,26,29,38H,17-21H2,1-3H3,(H,32,40)/t26-,29?/m0/s1.

What are the key properties of N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide?

N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide is sourced from PubChem (CID 88895949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).