(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

C36H38N6O4 — CID 67088577

IUPAC(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
SMILESC=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H38N6O4/c1-4-20-39-23-32(44)41-31(21-26-15-17-30(43)18-16-26)35(45)40(22-29-13-8-12-28-14-9-19-37-33(28)29)25(3)34(41)42(39)36(46)38-24(2)27-10-6-5-7-11-27/h4-19,24-25,31,34,43H,1,20-23H2,2-3H3,(H,38,46)/t24-,25+,31+,34?/m1/s1
InChIKeyPSANDIDIZDOIQF-ZVRWULSVSA-N
MW618.74 g/mol
LogP4.63
Rot. Bonds8

About (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

(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 (PubChem CID 67088577) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67088577
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Name(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
SMILESC=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H38N6O4/c1-4-20-39-23-32(44)41-31(21-26-15-17-30(43)18-16-26)35(45)40(22-29-13-8-12-28-14-9-19-37-33(28)29)25(3)34(41)42(39)36(46)38-24(2)27-10-6-5-7-11-27/h4-19,24-25,31,34,43H,1,20-23H2,2-3H3,(H,38,46)/t24-,25+,31+,34?/m1/s1
InChIKeyPSANDIDIZDOIQF-ZVRWULSVSA-N
XLogP4.63
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
[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)-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
methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid
CID 160642429
[4-[[(6S,9aS)-1-acetyl-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 58477631
(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-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
(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
(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
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)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is PSANDIDIZDOIQF-ZVRWULSVSA-N. The full InChI is InChI=1S/C36H38N6O4/c1-4-20-39-23-32(44)41-31(21-26-15-17-30(43)18-16-26)35(45)40(22-29-13-8-12-28-14-9-19-37-33(28)29)25(3)34(41)42(39)36(46)38-24(2)27-10-6-5-7-11-27/h4-19,24-25,31,34,43H,1,20-23H2,2-3H3,(H,38,46)/t24-,25+,31+,34?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.74 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67088577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).