[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate

C41H37FN8O7S — CID 166732302

IUPAC[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C41H37FN8O7S/c1-58(54,55)57-31-15-12-27(13-16-31)19-37-40(52)47(23-29-9-5-11-34-33(29)10-6-18-43-34)25-38-49(37)39(51)26-48(50(38)41(53)45-21-28-7-3-2-4-8-28)24-32-20-36(46-56-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H,45,53)/t37-,38-/m0/s1
InChIKeyVJSYJXFLBIUNBC-UWXQCODUSA-N
MW804.86 g/mol
LogP4.51
Rot. Bonds11

About [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate (PubChem CID 166732302) has the molecular formula C41H37FN8O7S and a molecular weight of 804.86 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate
PubChem CID166732302
Molecular FormulaC41H37FN8O7S
Molecular Weight804.86 g/mol
Exact Mass804.25
IUPAC Name[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C41H37FN8O7S/c1-58(54,55)57-31-15-12-27(13-16-31)19-37-40(52)47(23-29-9-5-11-34-33(29)10-6-18-43-34)25-38-49(37)39(51)26-48(50(38)41(53)45-21-28-7-3-2-4-8-28)24-32-20-36(46-56-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H,45,53)/t37-,38-/m0/s1
InChIKeyVJSYJXFLBIUNBC-UWXQCODUSA-N
XLogP4.51
TPSA171.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 161107709
(6S,9aS)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
(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
N-benzyl-2-[[3-(6-morpholin-4-yl-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 166737164
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-[(1-phenylpyrazol-4-yl)methyl]-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 167485778
(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
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfonylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204802
(6S,9aS)-N-benzyl-8-[(4-fluoronaphthalen-1-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889500
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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 59471530
(2S,5S,8aS)-N-benzyl-2-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-7-(quinolin-5-ylmethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-1-carboxamide
CID 164728745
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-carbamoylphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] sulfamate
CID 59204610

Frequently Asked Questions

What is the IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate (CID 166732302) is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ncccc34)C[C@H]3N2C(=O)CN(Cc2cc(-c4ccc(F)cn4)no2)N3C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate?
The InChIKey is VJSYJXFLBIUNBC-UWXQCODUSA-N. The full InChI is InChI=1S/C41H37FN8O7S/c1-58(54,55)57-31-15-12-27(13-16-31)19-37-40(52)47(23-29-9-5-11-34-33(29)10-6-18-43-34)25-38-49(37)39(51)26-48(50(38)41(53)45-21-28-7-3-2-4-8-28)24-32-20-36(46-56-32)35-17-14-30(42)22-44-35/h2-18,20,22,37-38H,19,21,23-26H2,1H3,(H,45,53)/t37-,38-/m0/s1.
What are the key properties of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate?
[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate has a molecular weight of 804.86 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-[[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-5-yl]methyl]-4,7-dioxo-8-(quinolin-5-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 166732302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).