(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C20H29N3O3 — CID 75368450

IUPAC(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(CN2C[C@H]3CN(C(=O)CC(C)(C)C)CCN3C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)11-18(24)21-9-10-23-16(13-21)14-22(19(23)25)12-15-5-7-17(26-4)8-6-15/h5-8,16H,9-14H2,1-4H3/t16-/m1/s1
InChIKeyYJTPWSCFGVDNTL-MRXNPFEDSA-N
MW359.47 g/mol
LogP2.58
Rot. Bonds4

About (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368450) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368450
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(CN2C[C@H]3CN(C(=O)CC(C)(C)C)CCN3C2=O)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)11-18(24)21-9-10-23-16(13-21)14-22(19(23)25)12-15-5-7-17(26-4)8-6-15/h5-8,16H,9-14H2,1-4H3/t16-/m1/s1
InChIKeyYJTPWSCFGVDNTL-MRXNPFEDSA-N
XLogP2.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8aR)-N-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75368466
(8aR)-7-(4-chlorobenzoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368453
(8aR)-2-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 86769017
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
1-[1-(4-methoxy-2-methylbenzoyl)piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]imidazolidin-2-one
CID 50789338
N-(4-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098532
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
(8aR)-7-[(4-methoxyphenyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368656
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-benzyl-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]imidazolidin-2-one
CID 50789384
N-(3-methoxyphenyl)-3-oxo-2-(pyridin-2-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 162887102
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368450) is (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is COc1ccc(CN2C[C@H]3CN(C(=O)CC(C)(C)C)CCN3C2=O)cc1.
What is the InChIKey of (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is YJTPWSCFGVDNTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)11-18(24)21-9-10-23-16(13-21)14-22(19(23)25)12-15-5-7-17(26-4)8-6-15/h5-8,16H,9-14H2,1-4H3/t16-/m1/s1.
What are the key properties of (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 359.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).