(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

C36H38N6O4 — CID 90101936

IUPAC(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
SMILESC=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCCc1ccccc1
InChIInChI=1S/C36H38N6O4/c1-3-21-39-24-32(44)41-31(22-27-14-16-30(43)17-15-27)35(45)40(23-29-12-7-11-28-13-8-19-37-33(28)29)25(2)34(41)42(39)36(46)38-20-18-26-9-5-4-6-10-26/h3-17,19,25,31,34,43H,1,18,20-24H2,2H3,(H,38,46)/t25-,31-,34?/m0/s1
InChIKeyIPTSTXLUCGSWRG-PUEMZFIESA-N
MW618.74 g/mol
LogP4.11
Rot. Bonds9

About (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

(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 (PubChem CID 90101936) 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-(2-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-(2-phenylethyl)-2-prop-2-enyl-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID90101936
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Name(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
SMILESC=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCCc1ccccc1
InChIInChI=1S/C36H38N6O4/c1-3-21-39-24-32(44)41-31(22-27-14-16-30(43)17-15-27)35(45)40(23-29-12-7-11-28-13-8-19-37-33(28)29)25(2)34(41)42(39)36(46)38-20-18-26-9-5-4-6-10-26/h3-17,19,25,31,34,43H,1,18,20-24H2,2H3,(H,38,46)/t25-,31-,34?/m0/s1
InChIKeyIPTSTXLUCGSWRG-PUEMZFIESA-N
XLogP4.11
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.11
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-(2-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-[(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
[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
(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
(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)-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-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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC(=O)N2C([C@H](C)N(Cc3cccc4cccnc34)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is IPTSTXLUCGSWRG-PUEMZFIESA-N. The full InChI is InChI=1S/C36H38N6O4/c1-3-21-39-24-32(44)41-31(22-27-14-16-30(43)17-15-27)35(45)40(23-29-12-7-11-28-13-8-19-37-33(28)29)25(2)34(41)42(39)36(46)38-20-18-26-9-5-4-6-10-26/h3-17,19,25,31,34,43H,1,18,20-24H2,2H3,(H,38,46)/t25-,31-,34?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 618.74 g/mol, XLogP of 4.11, 9 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-(2-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 90101936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).