methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate

C18H19N3O5 — CID 4899625

IUPACmethyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C(C(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C18H19N3O5/c1-10-4-3-5-11(8-10)20-16(23)12-9-13(22)14(18(25)26-2)15-17(24)19-6-7-21(12)15/h3-5,8,12H,6-7,9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyXHPSUZNLFYQMNM-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.13
Rot. Bonds3

About methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate

methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate (PubChem CID 4899625) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate
PubChem CID4899625
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C(C(=O)Nc2cccc(C)c2)CC1=O
InChIInChI=1S/C18H19N3O5/c1-10-4-3-5-11(8-10)20-16(23)12-9-13(22)14(18(25)26-2)15-17(24)19-6-7-21(12)15/h3-5,8,12H,6-7,9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyXHPSUZNLFYQMNM-UHFFFAOYSA-N
XLogP0.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate?
The IUPAC name of methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate (CID 4899625) is methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate.
What is the SMILES notation for methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate?
The canonical SMILES for methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate is COC(=O)C1=C2C(=O)NCCN2C(C(=O)Nc2cccc(C)c2)CC1=O.
What is the InChIKey of methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate?
The InChIKey is XHPSUZNLFYQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10-4-3-5-11(8-10)20-16(23)12-9-13(22)14(18(25)26-2)15-17(24)19-6-7-21(12)15/h3-5,8,12H,6-7,9H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate?
methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methylphenyl)carbamoyl]-1,8-dioxo-3,4,6,7-tetrahydro-2H-pyrido[1,2-a]pyrazine-9-carboxylate is sourced from PubChem (CID 4899625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).