(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

C35H37ClN6O4 — CID 159906025

IUPAC(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
SMILESC.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(Cl)c4cccnc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C34H33ClN6O4.CH4/c1-2-17-39-22-31(43)40-29(18-23-10-13-26(42)14-11-23)33(44)38(20-25-12-15-28(35)27-9-6-16-36-32(25)27)21-30(40)41(39)34(45)37-19-24-7-4-3-5-8-24;/h2-16,29-30,42H,1,17-22H2,(H,37,45);1H4/t29-,30-;/m0./s1
InChIKeyNWOTZZATWVQTBU-PNHSAAKESA-N
MW641.17 g/mol
LogP4.97
Rot. Bonds8

About (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

(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 (PubChem CID 159906025) has the molecular formula C35H37ClN6O4 and a molecular weight of 641.17 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159906025
Molecular FormulaC35H37ClN6O4
Molecular Weight641.17 g/mol
Exact Mass640.26
IUPAC Name(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
SMILESC.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(Cl)c4cccnc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C34H33ClN6O4.CH4/c1-2-17-39-22-31(43)40-29(18-23-10-13-26(42)14-11-23)33(44)38(20-25-12-15-28(35)27-9-6-16-36-32(25)27)21-30(40)41(39)34(45)37-19-24-7-4-3-5-8-24;/h2-16,29-30,42H,1,17-22H2,(H,37,45);1H4/t29-,30-;/m0./s1
InChIKeyNWOTZZATWVQTBU-PNHSAAKESA-N
XLogP4.97
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.17
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-[(5-chloroquinolin-8-yl)methyl]-2-(cycloprop-2-en-1-ylmethyl)-6-[(4-hydroxyphenyl)methyl]-4-imino-7-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144897
(6S,9aS)-N-benzyl-8-[(3-chloro-1H-indol-7-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
CID 59204451
(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
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)-N-benzyl-8-[(2-carbamoyl-4-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 89065627
(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)-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-8-[[2-(3-cyanophenyl)-3-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 59204678
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-8-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59567601
N-benzyl-8-[[3-(hydroxycarbamoyl)phenyl]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 74438426
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(Cl)c4cccnc34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is NWOTZZATWVQTBU-PNHSAAKESA-N. The full InChI is InChI=1S/C34H33ClN6O4.CH4/c1-2-17-39-22-31(43)40-29(18-23-10-13-26(42)14-11-23)33(44)38(20-25-12-15-28(35)27-9-6-16-36-32(25)27)21-30(40)41(39)34(45)37-19-24-7-4-3-5-8-24;/h2-16,29-30,42H,1,17-22H2,(H,37,45);1H4/t29-,30-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 641.17 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159906025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).