1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

C21H20ClN3O5 — CID 146441940

IUPAC1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc2n(c1=O)CCN(CC1(C(=O)O)CC1)C2=O
InChIInChI=1S/C21H20ClN3O5/c22-14-3-1-13(2-4-14)11-23-17(26)15-5-6-16-19(28)24(9-10-25(16)18(15)27)12-21(7-8-21)20(29)30/h1-6H,7-12H2,(H,23,26)(H,29,30)
InChIKeyGTMNDVPSLGYPJM-UHFFFAOYSA-N
MW429.86 g/mol
LogP1.75
Rot. Bonds6

About 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146441940) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146441940
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc2n(c1=O)CCN(CC1(C(=O)O)CC1)C2=O
InChIInChI=1S/C21H20ClN3O5/c22-14-3-1-13(2-4-14)11-23-17(26)15-5-6-16-19(28)24(9-10-25(16)18(15)27)12-21(7-8-21)20(29)30/h1-6H,7-12H2,(H,23,26)(H,29,30)
InChIKeyGTMNDVPSLGYPJM-UHFFFAOYSA-N
XLogP1.75
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylate
CID 153461526
2-[2-[acetyl(methyl)amino]ethyl]-N-[(4-chlorophenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 153461477
2-[(1-methoxycyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 157161218
2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 159614059
N-[(4-cyanophenyl)methyl]-2-[[1-[1-(fluoromethyl)cyclopropyl]sulfonylcyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 153461401
2-[[1-[(2R)-4-hydroxybutan-2-yl]sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 158001123
N-[(3-chloro-4-methylphenyl)methyl]-2-[[1-[(1S)-2,2-difluorocyclopropyl]sulfonylcyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 160951589
N-[(4-chlorophenyl)methyl]-2-[[1-(4-hydroxy-2-methylbutan-2-yl)sulfinylcyclopropyl]methyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170974977
2-(2-cyclopropylsulfonylethyl)-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 159219345
2-[(1-tert-butylsulfinylcyclopropyl)methyl]-N-[(4-chlorophenyl)methyl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 170975183
N-[(4-chlorophenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-3-methyl-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 146442196
7-[[1-[1-[(2-aminoacetyl)amino]-2-methylpropan-2-yl]sulfanylcyclopropyl]methyl]-N-[(4-chlorophenyl)methyl]-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-3-carboxamide;benzene
CID 170974973

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 146441940) is 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is O=C(NCc1ccc(Cl)cc1)c1ccc2n(c1=O)CCN(CC1(C(=O)O)CC1)C2=O.
What is the InChIKey of 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GTMNDVPSLGYPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c22-14-3-1-13(2-4-14)11-23-17(26)15-5-6-16-19(28)24(9-10-25(16)18(15)27)12-21(7-8-21)20(29)30/h1-6H,7-12H2,(H,23,26)(H,29,30).
What are the key properties of 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 429.86 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146441940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).