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

C35H42N6O4 — CID 142233362

IUPACN-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
SMILESC=CC(O)C=C/C=C(\C)C[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccccc2)C1CN(C)Cc1cccc2cccnc12
InChIInChI=1S/C35H42N6O4/c1-5-31(43)18-9-12-26(2)20-30(25-42)40-32(23-38(3)22-29-16-10-15-28-17-11-19-36-34(28)29)41(39(4)24-33(40)44)35(45)37-21-27-13-7-6-8-14-27/h5-19,25,30-32,43H,1,20-24H2,2-4H3,(H,37,45)/b18-9?,26-12+/t30-,31?,32?/m0/s1
InChIKeyZMNDYCAUNWINSU-DMXRHIBMSA-N
MW610.76 g/mol
LogP3.90
Rot. Bonds13

About 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

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 (PubChem CID 142233362) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID142233362
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC NameN-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
SMILESC=CC(O)C=C/C=C(\C)C[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccccc2)C1CN(C)Cc1cccc2cccnc12
InChIInChI=1S/C35H42N6O4/c1-5-31(43)18-9-12-26(2)20-30(25-42)40-32(23-38(3)22-29-16-10-15-28-17-11-19-36-34(28)29)41(39(4)24-33(40)44)35(45)37-21-27-13-7-6-8-14-27/h5-19,25,30-32,43H,1,20-24H2,2-4H3,(H,37,45)/b18-9?,26-12+/t30-,31?,32?/m0/s1
InChIKeyZMNDYCAUNWINSU-DMXRHIBMSA-N
XLogP3.90
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 175155418
(3E)-N-benzyl-4-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-[[methyl(quinolin-8-ylmethyl)amino]methylidene]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
CID 143144956
(9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58477647
benzene;(6S,9S)-N-benzyl-2,6,9-trimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;phosphoric acid
CID 175155417
acetaldehyde;N-benzyl-3-[[3-butoxypropyl(methyl)amino]methyl]-4-ethyl-1-methyl-5-oxo-1,2,4-triazinane-2-carboxamide
CID 143145708
3-[methyl(quinolin-8-ylmethyl)amino]propanoic acid
CID 60987011
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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887859
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145776
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(O)C=C/C=C(\C)C[C@@H](C=O)N1C(=O)CN(C)N(C(=O)NCc2ccccc2)C1CN(C)Cc1cccc2cccnc12.
What is the InChIKey of 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?
The InChIKey is ZMNDYCAUNWINSU-DMXRHIBMSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-5-31(43)18-9-12-26(2)20-30(25-42)40-32(23-38(3)22-29-16-10-15-28-17-11-19-36-34(28)29)41(39(4)24-33(40)44)35(45)37-21-27-13-7-6-8-14-27/h5-19,25,30-32,43H,1,20-24H2,2-4H3,(H,37,45)/b18-9?,26-12+/t30-,31?,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.76 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142233362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).