6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide

C22H31N5O3S — CID 46340828

IUPAC6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
SMILESCCCN1C(=O)c2c(C(=O)NCc3cccs3)ncn2CC1(C)C(=O)NCCC(C)C
InChIInChI=1S/C22H31N5O3S/c1-5-10-27-20(29)18-17(19(28)24-12-16-7-6-11-31-16)25-14-26(18)13-22(27,4)21(30)23-9-8-15(2)3/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H,23,30)(H,24,28)
InChIKeyUUEWBPFRMUPEFD-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.66
Rot. Bonds9

About 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide

6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (PubChem CID 46340828) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.

Molecular Properties

Compound Name6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
PubChem CID46340828
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
SMILESCCCN1C(=O)c2c(C(=O)NCc3cccs3)ncn2CC1(C)C(=O)NCCC(C)C
InChIInChI=1S/C22H31N5O3S/c1-5-10-27-20(29)18-17(19(28)24-12-16-7-6-11-31-16)25-14-26(18)13-22(27,4)21(30)23-9-8-15(2)3/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H,23,30)(H,24,28)
InChIKeyUUEWBPFRMUPEFD-UHFFFAOYSA-N
XLogP2.66
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?
The IUPAC name of 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (CID 46340828) is 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.
What is the SMILES notation for 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?
The canonical SMILES for 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is CCCN1C(=O)c2c(C(=O)NCc3cccs3)ncn2CC1(C)C(=O)NCCC(C)C.
What is the InChIKey of 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?
The InChIKey is UUEWBPFRMUPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-5-10-27-20(29)18-17(19(28)24-12-16-7-6-11-31-16)25-14-26(18)13-22(27,4)21(30)23-9-8-15(2)3/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H,23,30)(H,24,28).
What are the key properties of 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?
6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-1-N-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is sourced from PubChem (CID 46340828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).