(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

C35H36N6O4 — CID 143144956

IUPAC(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
SMILESC=CCN1CC(=O)N([C@H](C=O)Cc2ccc(O)cc2)/C(=C\N(C)Cc2cccc3cccnc23)N1C(=O)NCc1ccccc1
InChIInChI=1S/C35H36N6O4/c1-3-19-39-24-33(44)40(30(25-42)20-26-14-16-31(43)17-15-26)32(41(39)35(45)37-21-27-9-5-4-6-10-27)23-38(2)22-29-12-7-11-28-13-8-18-36-34(28)29/h3-18,23,25,30,43H,1,19-22,24H2,2H3,(H,37,45)/b32-23+/t30-/m0/s1
InChIKeyJLNRYYJEDXBWCZ-WDTGHZBBSA-N
MW604.71 g/mol
LogP4.44
Rot. Bonds11

About (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

(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 (PubChem CID 143144956) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143144956
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Name(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
SMILESC=CCN1CC(=O)N([C@H](C=O)Cc2ccc(O)cc2)/C(=C\N(C)Cc2cccc3cccnc23)N1C(=O)NCc1ccccc1
InChIInChI=1S/C35H36N6O4/c1-3-19-39-24-33(44)40(30(25-42)20-26-14-16-31(43)17-15-26)32(41(39)35(45)37-21-27-9-5-4-6-10-27)23-38(2)22-29-12-7-11-28-13-8-18-36-34(28)29/h3-18,23,25,30,43H,1,19-22,24H2,2H3,(H,37,45)/b32-23+/t30-/m0/s1
InChIKeyJLNRYYJEDXBWCZ-WDTGHZBBSA-N
XLogP4.44
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.44
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'}

Analyze (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 with MolForge

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Related Compounds

(6S,9S)-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-N-(2-phenylethyl)-2-prop-2-enyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 90101936
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)-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-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
(3S)-N-benzyl-3-ethyl-4-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylbenzotriazol-5-yl)methylamino]-1-oxopropan-2-yl]-5-oxo-1-prop-2-enyl-1,2,4-triazinane-2-carboxamide
CID 146969209
[4-[[1-(benzylcarbamoyl)-9-methyl-4,7-dioxo-2-prop-2-enyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
CID 71532249
(6S,9S)-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-N-[(1R)-1-phenylethyl]-2-prop-2-enyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 67088577
(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
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylindazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 74438582
(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
CID 159906025
(6S,9aS)-N-benzyl-8-[[6-(dimethylcarbamoyl)-2-pyridinyl]methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204614
(6S,9aS)-8-[[2-(2-amino-2-oxoethyl)indazol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 25264060

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N([C@H](C=O)Cc2ccc(O)cc2)/C(=C\N(C)Cc2cccc3cccnc23)N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is JLNRYYJEDXBWCZ-WDTGHZBBSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-3-19-39-24-33(44)40(30(25-42)20-26-14-16-31(43)17-15-26)32(41(39)35(45)37-21-27-9-5-4-6-10-27)23-38(2)22-29-12-7-11-28-13-8-18-36-34(28)29/h3-18,23,25,30,43H,1,19-22,24H2,2H3,(H,37,45)/b32-23+/t30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 604.71 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).