(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

C38H38BrN5O5 — CID 165011889

IUPAC(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ccccn4)n(-c4ccc(OCC(C)(C)O)cc4)c(=O)n3C[C@@H]2C)ccc1Br
InChIInChI=1S/C38H38BrN5O5/c1-24-19-26(12-17-31(24)39)36(46)42-22-33-34(35(45)41-20-27-9-5-6-10-30(27)32-11-7-8-18-40-32)44(37(47)43(33)21-25(42)2)28-13-15-29(16-14-28)49-23-38(3,4)48/h5-19,25,48H,20-23H2,1-4H3,(H,41,45)/t25-/m0/s1
InChIKeySCUCSIRNYTXKFQ-VWLOTQADSA-N
MW724.66 g/mol
LogP5.90
Rot. Bonds9

About (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide

(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (PubChem CID 165011889) has the molecular formula C38H38BrN5O5 and a molecular weight of 724.66 g/mol. Its IUPAC name is (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
PubChem CID165011889
Molecular FormulaC38H38BrN5O5
Molecular Weight724.66 g/mol
Exact Mass723.21
IUPAC Name(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
SMILESCc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ccccn4)n(-c4ccc(OCC(C)(C)O)cc4)c(=O)n3C[C@@H]2C)ccc1Br
InChIInChI=1S/C38H38BrN5O5/c1-24-19-26(12-17-31(24)39)36(46)42-22-33-34(35(45)41-20-27-9-5-6-10-30(27)32-11-7-8-18-40-32)44(37(47)43(33)21-25(42)2)28-13-15-29(16-14-28)49-23-38(3,4)48/h5-19,25,48H,20-23H2,1-4H3,(H,41,45)/t25-/m0/s1
InChIKeySCUCSIRNYTXKFQ-VWLOTQADSA-N
XLogP5.90
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.66
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The IUPAC name of (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide (CID 165011889) is (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide.
What is the SMILES notation for (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The canonical SMILES for (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is Cc1cc(C(=O)N2Cc3c(C(=O)NCc4ccccc4-c4ccccn4)n(-c4ccc(OCC(C)(C)O)cc4)c(=O)n3C[C@@H]2C)ccc1Br.
What is the InChIKey of (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
The InChIKey is SCUCSIRNYTXKFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C38H38BrN5O5/c1-24-19-26(12-17-31(24)39)36(46)42-22-33-34(35(45)41-20-27-9-5-6-10-30(27)32-11-7-8-18-40-32)44(37(47)43(33)21-25(42)2)28-13-15-29(16-14-28)49-23-38(3,4)48/h5-19,25,48H,20-23H2,1-4H3,(H,41,45)/t25-/m0/s1.
What are the key properties of (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide?
(6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide has a molecular weight of 724.66 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(4-bromo-3-methylbenzoyl)-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-6-methyl-3-oxo-N-[(2-pyridin-2-ylphenyl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide is sourced from PubChem (CID 165011889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).