N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C21H23ClN4O6S — CID 150706609

IUPACN-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCN(CCN1CCn2c(c(C=O)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O6S/c1-24(33(2,31)32)7-8-25-9-10-26-18(21(25)30)15(13-27)11-17(20(26)29)19(28)23-12-14-3-5-16(22)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,28)
InChIKeyJMZPYGGVLKJNRY-UHFFFAOYSA-N
MW494.96 g/mol
LogP0.59
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 150706609) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID150706609
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC NameN-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCN(CCN1CCn2c(c(C=O)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O6S/c1-24(33(2,31)32)7-8-25-9-10-26-18(21(25)30)15(13-27)11-17(20(26)29)19(28)23-12-14-3-5-16(22)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,28)
InChIKeyJMZPYGGVLKJNRY-UHFFFAOYSA-N
XLogP0.59
TPSA125.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 150706609) is N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CN(CCN1CCn2c(c(C=O)cc(C(=O)NCc3ccc(Cl)cc3)c2=O)C1=O)S(C)(=O)=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is JMZPYGGVLKJNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S/c1-24(33(2,31)32)7-8-25-9-10-26-18(21(25)30)15(13-27)11-17(20(26)29)19(28)23-12-14-3-5-16(22)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,23,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 150706609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).