benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate

C24H32ClN4O3+ — CID 18470942

IUPACbenzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC[N+]2(C3CCCC3)CCCC2)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H32ClN4O3/c1-18-22(25)27-23(26-17-29(13-7-8-14-29)20-11-5-6-12-20)24(31)28(18)15-21(30)32-16-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-17H2,1H3,(H,26,27)/q+1
InChIKeyOKWXAVSPLJVABC-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.87
Rot. Bonds8

About benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate

benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate (PubChem CID 18470942) has the molecular formula C24H32ClN4O3+ and a molecular weight of 460.00 g/mol. Its IUPAC name is benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
PubChem CID18470942
Molecular FormulaC24H32ClN4O3+
Molecular Weight460.00 g/mol
Exact Mass459.22
IUPAC Namebenzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC[N+]2(C3CCCC3)CCCC2)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H32ClN4O3/c1-18-22(25)27-23(26-17-29(13-7-8-14-29)20-11-5-6-12-20)24(31)28(18)15-21(30)32-16-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-17H2,1H3,(H,26,27)/q+1
InChIKeyOKWXAVSPLJVABC-UHFFFAOYSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
benzyl 2-[3-chloro-2-methyl-5-[[(3S)-morpholin-3-yl]methylamino]-6-oxopyrazin-1-yl]acetate
CID 59900608
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470849
benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
2-[3-chloro-2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]methylamino]-6-oxopyrazin-1-yl]acetic acid
CID 18470937
benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10895027
1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
CID 142172858
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
benzyl 2-[3,5-dichloro-2-(3-hydroxyphenyl)-6-oxopyrazin-1-yl]acetate
CID 11079983

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate (CID 18470942) is benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate is Cc1c(Cl)nc(NC[N+]2(C3CCCC3)CCCC2)c(=O)n1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The InChIKey is OKWXAVSPLJVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN4O3/c1-18-22(25)27-23(26-17-29(13-7-8-14-29)20-11-5-6-12-20)24(31)28(18)15-21(30)32-16-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-17H2,1H3,(H,26,27)/q+1.
What are the key properties of benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate?
benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate has a molecular weight of 460.00 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 18470942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).