methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate

C21H26N4O4 — CID 69231823

IUPACmethyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OCc3ccccc3)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26N4O4/c1-15(2)18-13-24(19-12-22-17(11-23-19)20(26)28-3)9-10-25(18)21(27)29-14-16-7-5-4-6-8-16/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3
InChIKeyALCXZLHXPNHQKW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.75
Rot. Bonds5

About methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate

methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate (PubChem CID 69231823) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
PubChem CID69231823
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namemethyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(=O)OCc3ccccc3)C(C(C)C)C2)cn1
InChIInChI=1S/C21H26N4O4/c1-15(2)18-13-24(19-12-22-17(11-23-19)20(26)28-3)9-10-25(18)21(27)29-14-16-7-5-4-6-8-16/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3
InChIKeyALCXZLHXPNHQKW-UHFFFAOYSA-N
XLogP2.75
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[5-(dimethylcarbamoyl)pyrazin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
CID 69194574
methyl 5-[4-[(5-fluoro-2-methylphenyl)carbamoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 161015593
methyl 5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 114059817
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl 2-(2-amino-1-hydroxyethyl)azetidine-1-carboxylate
CID 115006762
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892
methyl 5-(3-acetamidopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059854
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl 4-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl acetate
CID 144974820

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate (CID 69231823) is methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(C(=O)OCc3ccccc3)C(C(C)C)C2)cn1.
What is the InChIKey of methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate?
The InChIKey is ALCXZLHXPNHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(2)18-13-24(19-12-22-17(11-23-19)20(26)28-3)9-10-25(18)21(27)29-14-16-7-5-4-6-8-16/h4-8,11-12,15,18H,9-10,13-14H2,1-3H3.
What are the key properties of methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate?
methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-phenylmethoxycarbonyl-3-propan-2-ylpiperazin-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 69231823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).