N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide

C32H41N5O4 — CID 143145591

IUPACN-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide
SMILESCCCC[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccc(OC)cc2)C1CN(C)Cc1cccc2ccccc12
InChIInChI=1S/C32H41N5O4/c1-5-6-13-27(23-38)36-30(21-34(2)20-26-12-9-11-25-10-7-8-14-29(25)26)37(35(3)22-31(36)39)32(40)33-19-24-15-17-28(41-4)18-16-24/h7-12,14-18,23,27,30H,5-6,13,19-22H2,1-4H3,(H,33,40)/t27-,30?/m0/s1
InChIKeyFXEPJUQZFHDHMG-CEBUJLNPSA-N
MW559.71 g/mol
LogP4.26
Rot. Bonds12

About N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide

N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide (PubChem CID 143145591) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide
PubChem CID143145591
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide
SMILESCCCC[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccc(OC)cc2)C1CN(C)Cc1cccc2ccccc12
InChIInChI=1S/C32H41N5O4/c1-5-6-13-27(23-38)36-30(21-34(2)20-26-12-9-11-25-10-7-8-14-29(25)26)37(35(3)22-31(36)39)32(40)33-19-24-15-17-28(41-4)18-16-24/h7-12,14-18,23,27,30H,5-6,13,19-22H2,1-4H3,(H,33,40)/t27-,30?/m0/s1
InChIKeyFXEPJUQZFHDHMG-CEBUJLNPSA-N
XLogP4.26
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide with MolForge

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Related Compounds

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
N-benzyl-4-[(2S,4E)-8-hydroxy-4-methyl-1-oxodeca-4,6,9-trien-2-yl]-1-methyl-3-[[methyl(quinolin-8-ylmethyl)amino]methyl]-5-oxo-1,2,4-triazinane-2-carboxamide
CID 142233362
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887994
acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 143145708
[4-[(2S)-2-[(2S)-3-[(4-methoxyphenyl)methylcarbamoyl-propylamino]-2-[(naphthalen-1-ylmethylamino)methyl]-5-oxoimidazolidin-1-yl]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 163731666
2-[(6S,9aS)-8-butyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889257
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714
2-[1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 66788199
(6S,9aS)-8-hexyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887979
2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888637
(6S,9aS)-N-benzyl-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889041
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889812

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide (CID 143145591) is N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide is CCCC[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccc(OC)cc2)C1CN(C)Cc1cccc2ccccc12.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide?
The InChIKey is FXEPJUQZFHDHMG-CEBUJLNPSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-5-6-13-27(23-38)36-30(21-34(2)20-26-12-9-11-25-10-7-8-14-29(25)26)37(35(3)22-31(36)39)32(40)33-19-24-15-17-28(41-4)18-16-24/h7-12,14-18,23,27,30H,5-6,13,19-22H2,1-4H3,(H,33,40)/t27-,30?/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide has a molecular weight of 559.71 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-methyl-3-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-5-oxo-4-[(2S)-1-oxohexan-2-yl]-1,2,4-triazinane-2-carboxamide is sourced from PubChem (CID 143145591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).