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

C25H31N3O6S — CID 158001123

IUPAC2-[[1-[(2R)-4-hydroxybutan-2-yl]sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3n(c2=O)CCN(CC2(S(=O)(=O)[C@H](C)CCO)CC2)C3=O)cc1
InChIInChI=1S/C25H31N3O6S/c1-17-3-5-19(6-4-17)15-26-22(30)20-7-8-21-24(32)27(12-13-28(21)23(20)31)16-25(10-11-25)35(33,34)18(2)9-14-29/h3-8,18,29H,9-16H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyWFRNPSJCJMAXMO-GOSISDBHSA-N
MW501.61 g/mol
LogP1.26
Rot. Bonds9

About 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

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 (PubChem CID 158001123) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-[(2R)-4-hydroxybutan-2-yl]sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID158001123
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Name2-[[1-[(2R)-4-hydroxybutan-2-yl]sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3n(c2=O)CCN(CC2(S(=O)(=O)[C@H](C)CCO)CC2)C3=O)cc1
InChIInChI=1S/C25H31N3O6S/c1-17-3-5-19(6-4-17)15-26-22(30)20-7-8-21-24(32)27(12-13-28(21)23(20)31)16-25(10-11-25)35(33,34)18(2)9-14-29/h3-8,18,29H,9-16H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyWFRNPSJCJMAXMO-GOSISDBHSA-N
XLogP1.26
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-tert-butylsulfonylcyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 159614059
2-[(1-methoxycyclopropyl)methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 157161218
2-(2-cyclopropylsulfonylethyl)-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 159219345
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
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
1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 146441940
2-[[1-(1-amino-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide;2-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-N-[(4-methylphenyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide;bis(2-[[1-(1-hydroxy-2-methylpropan-2-yl)sulfonylcyclopropyl]methyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide);bis(N-[(4-methylphenyl)methyl]-2-[[1-[2-(1,2,4-oxadiazol-5-yl)propan-2-ylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide)
CID 158542352
ethyl 1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylate
CID 153461526
N-[(4-cyanophenyl)methyl]-9-methyl-2-[(1-methylsulfonylcyclopropyl)methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 146441876
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-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 146441925
1,6-dioxo-2-[[1-[1-(phenylmethoxymethyl)cyclopropyl]sulfonylcyclopropyl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 146441811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CNC(=O)c2ccc3n(c2=O)CCN(CC2(S(=O)(=O)[C@H](C)CCO)CC2)C3=O)cc1.
What is the InChIKey of 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?
The InChIKey is WFRNPSJCJMAXMO-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-17-3-5-19(6-4-17)15-26-22(30)20-7-8-21-24(32)27(12-13-28(21)23(20)31)16-25(10-11-25)35(33,34)18(2)9-14-29/h3-8,18,29H,9-16H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 501.61 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).