(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

C23H21ClN3O4+ — CID 92666347

IUPAC(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
SMILESCOc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H20ClN3O4/c1-30-17-10-11-18(20(13-17)31-2)27-21(28)14-26-12-4-3-5-19(26)22(27)23(29)25-16-8-6-15(24)7-9-16/h3-13,22H,14H2,1-2H3/p+1/t22-/m0/s1
InChIKeyUOYRTZLQSOBUQN-QFIPXVFZSA-O
MW438.89 g/mol
LogP3.37
Rot. Bonds5

About (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide

(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide (PubChem CID 92666347) has the molecular formula C23H21ClN3O4+ and a molecular weight of 438.89 g/mol. Its IUPAC name is (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
PubChem CID92666347
Molecular FormulaC23H21ClN3O4+
Molecular Weight438.89 g/mol
Exact Mass438.12
IUPAC Name(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
SMILESCOc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H20ClN3O4/c1-30-17-10-11-18(20(13-17)31-2)27-21(28)14-26-12-4-3-5-19(26)22(27)23(29)25-16-8-6-15(24)7-9-16/h3-13,22H,14H2,1-2H3/p+1/t22-/m0/s1
InChIKeyUOYRTZLQSOBUQN-QFIPXVFZSA-O
XLogP3.37
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051741
N-(4-methoxyphenyl)-2-(4-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 46257220
N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 46257143
N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051733
2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051748
N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
CID 146051785
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The IUPAC name of (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide (CID 92666347) is (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide.
What is the SMILES notation for (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The canonical SMILES for (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide is COc1ccc(N2C(=O)C[n+]3ccccc3[C@H]2C(=O)Nc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
The InChIKey is UOYRTZLQSOBUQN-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H20ClN3O4/c1-30-17-10-11-18(20(13-17)31-2)27-21(28)14-26-12-4-3-5-19(26)22(27)23(29)25-16-8-6-15(24)7-9-16/h3-13,22H,14H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide?
(1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide is sourced from PubChem (CID 92666347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).