methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

C19H31N5O3 — CID 59689770

IUPACmethyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCCCCCNC(=O)N1CCN(c2cnc(C(=O)OC)cn2)CC1C(C)C
InChIInChI=1S/C19H31N5O3/c1-5-6-7-8-20-19(26)24-10-9-23(13-16(24)14(2)3)17-12-21-15(11-22-17)18(25)27-4/h11-12,14,16H,5-10,13H2,1-4H3,(H,20,26)
InChIKeyBUHBQTSWBZBBKD-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.31
Rot. Bonds7

About methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59689770) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59689770
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Namemethyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCCCCCNC(=O)N1CCN(c2cnc(C(=O)OC)cn2)CC1C(C)C
InChIInChI=1S/C19H31N5O3/c1-5-6-7-8-20-19(26)24-10-9-23(13-16(24)14(2)3)17-12-21-15(11-22-17)18(25)27-4/h11-12,14,16H,5-10,13H2,1-4H3,(H,20,26)
InChIKeyBUHBQTSWBZBBKD-UHFFFAOYSA-N
XLogP2.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59689770) is methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is CCCCCNC(=O)N1CCN(c2cnc(C(=O)OC)cn2)CC1C(C)C.
What is the InChIKey of methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is BUHBQTSWBZBBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-5-6-7-8-20-19(26)24-10-9-23(13-16(24)14(2)3)17-12-21-15(11-22-17)18(25)27-4/h11-12,14,16H,5-10,13H2,1-4H3,(H,20,26).
What are the key properties of methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(pentylcarbamoyl)-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59689770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).