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

C25H34BrN5O4 — CID 98318114

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

(6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (PubChem CID 98318114) has the molecular formula C25H34BrN5O4 and a molecular weight of 548.48 g/mol. Its IUPAC name is (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.

Molecular Properties

• Compound Name: (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
• PubChem CID: 98318114
• Molecular Formula: C25H34BrN5O4
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.18
• IUPAC Name: (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide
• SMILES: CCCN1C(=O)c2c(C(=O)NCc3cc(Br)ccc3OC)ncn2C[C@]1(C)C(=O)NCCC(C)C
• InChI: InChI=1S/C25H34BrN5O4/c1-6-11-31-23(33)21-20(22(32)28-13-17-12-18(26)7-8-19(17)35-5)29-15-30(21)14-25(31,4)24(34)27-10-9-16(2)3/h7-8,12,15-16H,6,9-11,13-14H2,1-5H3,(H,27,34)(H,28,32)/t25-/m1/s1
• InChIKey: KUGSAEWDOJIPFI-RUZDIDTESA-N
• XLogP: 3.37
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The IUPAC name of (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide (CID 98318114) is (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide.

What is the SMILES notation for (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The canonical SMILES for (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is CCCN1C(=O)c2c(C(=O)NCc3cc(Br)ccc3OC)ncn2C[C@]1(C)C(=O)NCCC(C)C.

What is the InChIKey of (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

The InChIKey is KUGSAEWDOJIPFI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H34BrN5O4/c1-6-11-31-23(33)21-20(22(32)28-13-17-12-18(26)7-8-19(17)35-5)29-15-30(21)14-25(31,4)24(34)27-10-9-16(2)3/h7-8,12,15-16H,6,9-11,13-14H2,1-5H3,(H,27,34)(H,28,32)/t25-/m1/s1.

What are the key properties of (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide?

(6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide has a molecular weight of 548.48 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methyl-6-N-(3-methylbutyl)-8-oxo-7-propyl-5H-imidazo[1,5-a]pyrazine-1,6-dicarboxamide is sourced from PubChem (CID 98318114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).