(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid

C21H27N3O3 — CID 58135591

IUPAC(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid
SMILESCN1CCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15(20(26)27)12-17(25)18-16-13-23(4)10-11-24(16)19(22-18)14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyBQPCIQABMFFUGW-OAHLLOKOSA-N
MW369.47 g/mol
LogP3.32
Rot. Bonds5

About (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid

(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid (PubChem CID 58135591) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid
PubChem CID58135591
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid
SMILESCN1CCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)15(20(26)27)12-17(25)18-16-13-23(4)10-11-24(16)19(22-18)14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyBQPCIQABMFFUGW-OAHLLOKOSA-N
XLogP3.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-4-oxobutanoate
CID 11834371
methyl (2S)-2-[2-[3-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoate
CID 58054141
(2S)-2-[2-[3-(3,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58054181
(2S)-2-[2-[3-(2,4-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135550
(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135563
(2S)-2-[2-[3-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135574
(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135586
(2S)-N,3,3-trimethyl-2-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]ethyl]butanamide
CID 58135588
(2S)-2-[2-[3-(2-fluoro-5-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135629
(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135689
(2S)-2-[2-[3-(3-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135700
(2S)-2-[2-[3-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 58135731

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid (CID 58135591) is (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid is CN1CCn2c(-c3ccccc3)nc(C(=O)C[C@H](C(=O)O)C(C)(C)C)c2C1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid?
The InChIKey is BQPCIQABMFFUGW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)15(20(26)27)12-17(25)18-16-13-23(4)10-11-24(16)19(22-18)14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,26,27)/t15-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid?
(2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-(7-methyl-3-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-2-oxoethyl]butanoic acid is sourced from PubChem (CID 58135591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).