N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol

C35H41ClN6O4 — CID 143144816

IUPACN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol
SMILESCC.CC(c1ccc(Cl)c2cccnc12)N1CC2N(CC1=O)C(=O)CN(C)N2C(=O)NCc1ccccc1.Cc1ccc(O)cc1
InChIInChI=1S/C26H27ClN6O3.C7H8O.C2H6/c1-17(19-10-11-21(27)20-9-6-12-28-25(19)20)31-14-22-32(16-24(31)35)23(34)15-30(2)33(22)26(36)29-13-18-7-4-3-5-8-18;1-6-2-4-7(8)5-3-6;1-2/h3-12,17,22H,13-16H2,1-2H3,(H,29,36);2-5,8H,1H3;1-2H3
InChIKeyUGLWCIFMRYIWLZ-UHFFFAOYSA-N
MW645.20 g/mol
LogP5.75
Rot. Bonds4

About N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol

N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol (PubChem CID 143144816) has the molecular formula C35H41ClN6O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol.

Molecular Properties

Compound NameN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol
PubChem CID143144816
Molecular FormulaC35H41ClN6O4
Molecular Weight645.20 g/mol
Exact Mass644.29
IUPAC NameN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol
SMILESCC.CC(c1ccc(Cl)c2cccnc12)N1CC2N(CC1=O)C(=O)CN(C)N2C(=O)NCc1ccccc1.Cc1ccc(O)cc1
InChIInChI=1S/C26H27ClN6O3.C7H8O.C2H6/c1-17(19-10-11-21(27)20-9-6-12-28-25(19)20)31-14-22-32(16-24(31)35)23(34)15-30(2)33(22)26(36)29-13-18-7-4-3-5-8-18;1-6-2-4-7(8)5-3-6;1-2/h3-12,17,22H,13-16H2,1-2H3,(H,29,36);2-5,8H,1H3;1-2H3
InChIKeyUGLWCIFMRYIWLZ-UHFFFAOYSA-N
XLogP5.75
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.20
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol?
The IUPAC name of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol (CID 143144816) is N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol.
What is the SMILES notation for N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol?
The canonical SMILES for N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol is CC.CC(c1ccc(Cl)c2cccnc12)N1CC2N(CC1=O)C(=O)CN(C)N2C(=O)NCc1ccccc1.Cc1ccc(O)cc1.
What is the InChIKey of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol?
The InChIKey is UGLWCIFMRYIWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3.C7H8O.C2H6/c1-17(19-10-11-21(27)20-9-6-12-28-25(19)20)31-14-22-32(16-24(31)35)23(34)15-30(2)33(22)26(36)29-13-18-7-4-3-5-8-18;1-6-2-4-7(8)5-3-6;1-2/h3-12,17,22H,13-16H2,1-2H3,(H,29,36);2-5,8H,1H3;1-2H3.
What are the key properties of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol?
N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol has a molecular weight of 645.20 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane;4-methylphenol is sourced from PubChem (CID 143144816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).