(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C35H38N6O4 — CID 118273082

IUPAC(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H]1C(=O)N(Cc2ccc3ncccc3c2)[C@@H](C)C2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C35H38N6O4/c1-22-15-28(42)16-23(2)29(22)18-31-34(44)39(20-26-12-13-30-27(17-26)11-8-14-36-30)24(3)33-40(31)32(43)21-38(4)41(33)35(45)37-19-25-9-6-5-7-10-25/h5-17,24,31,33,42H,18-21H2,1-4H3,(H,37,45)/t24-,31-,33?/m0/s1
InChIKeyGFSKKJQRDJBVBI-PUXVIJRYSA-N
MW606.73 g/mol
LogP4.13
Rot. Bonds6

About (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 118273082) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID118273082
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H]1C(=O)N(Cc2ccc3ncccc3c2)[C@@H](C)C2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C35H38N6O4/c1-22-15-28(42)16-23(2)29(22)18-31-34(44)39(20-26-12-13-30-27(17-26)11-8-14-36-30)24(3)33-40(31)32(43)21-38(4)41(33)35(45)37-19-25-9-6-5-7-10-25/h5-17,24,31,33,42H,18-21H2,1-4H3,(H,37,45)/t24-,31-,33?/m0/s1
InChIKeyGFSKKJQRDJBVBI-PUXVIJRYSA-N
XLogP4.13
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(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
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
[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
CID 90347921
(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,9S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144855
[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-(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-6-[(4-hydroxyphenyl)methyl]-9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
CID 140634491
(6S)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-9-methyl-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145109
(6S,9aS)-N-benzyl-8-butyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889661
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indazol-7-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888145
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylbenzotriazol-4-yl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889423

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 118273082) is (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is Cc1cc(O)cc(C)c1C[C@H]1C(=O)N(Cc2ccc3ncccc3c2)[C@@H](C)C2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is GFSKKJQRDJBVBI-PUXVIJRYSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-22-15-28(42)16-23(2)29(22)18-31-34(44)39(20-26-12-13-30-27(17-26)11-8-14-36-30)24(3)33-40(31)32(43)21-38(4)41(33)35(45)37-19-25-9-6-5-7-10-25/h5-17,24,31,33,42H,18-21H2,1-4H3,(H,37,45)/t24-,31-,33?/m0/s1.
What are the key properties of (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 606.73 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-N-benzyl-6-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-6-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 118273082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).