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

C35H37ClN6O4 — CID 143145298

IUPACN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol
SMILESC=CCN1CC(=O)N2CC(=O)N(C(C)c3ccc(Cl)c4cccnc34)CC2N1C(=O)NCc1ccccc1.Cc1ccc(O)cc1
InChIInChI=1S/C28H29ClN6O3.C7H8O/c1-3-14-32-17-25(36)34-18-26(37)33(19(2)21-11-12-23(29)22-10-7-13-30-27(21)22)16-24(34)35(32)28(38)31-15-20-8-5-4-6-9-20;1-6-2-4-7(8)5-3-6/h3-13,19,24H,1,14-18H2,2H3,(H,31,38);2-5,8H,1H3
InChIKeyAESPIWUDNQMUDT-UHFFFAOYSA-N
MW641.17 g/mol
LogP5.28
Rot. Bonds6

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

N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol (PubChem CID 143145298) has the molecular formula C35H37ClN6O4 and a molecular weight of 641.17 g/mol. Its IUPAC name is N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol.

Molecular Properties

Compound NameN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol
PubChem CID143145298
Molecular FormulaC35H37ClN6O4
Molecular Weight641.17 g/mol
Exact Mass640.26
IUPAC NameN-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol
SMILESC=CCN1CC(=O)N2CC(=O)N(C(C)c3ccc(Cl)c4cccnc34)CC2N1C(=O)NCc1ccccc1.Cc1ccc(O)cc1
InChIInChI=1S/C28H29ClN6O3.C7H8O/c1-3-14-32-17-25(36)34-18-26(37)33(19(2)21-11-12-23(29)22-10-7-13-30-27(21)22)16-24(34)35(32)28(38)31-15-20-8-5-4-6-9-20;1-6-2-4-7(8)5-3-6/h3-13,19,24H,1,14-18H2,2H3,(H,31,38);2-5,8H,1H3
InChIKeyAESPIWUDNQMUDT-UHFFFAOYSA-N
XLogP5.28
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol?
The IUPAC name of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol (CID 143145298) is N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol.
What is the SMILES notation for N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol?
The canonical SMILES for N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol is C=CCN1CC(=O)N2CC(=O)N(C(C)c3ccc(Cl)c4cccnc34)CC2N1C(=O)NCc1ccccc1.Cc1ccc(O)cc1.
What is the InChIKey of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol?
The InChIKey is AESPIWUDNQMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3.C7H8O/c1-3-14-32-17-25(36)34-18-26(37)33(19(2)21-11-12-23(29)22-10-7-13-30-27(21)22)16-24(34)35(32)28(38)31-15-20-8-5-4-6-9-20;1-6-2-4-7(8)5-3-6/h3-13,19,24H,1,14-18H2,2H3,(H,31,38);2-5,8H,1H3.
What are the key properties of N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol?
N-benzyl-8-[1-(5-chloroquinolin-8-yl)ethyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol has a molecular weight of 641.17 g/mol, XLogP of 5.28, 6 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]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;4-methylphenol is sourced from PubChem (CID 143145298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).