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

C20H29N3O3S — CID 75537132

IUPAC(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCN3C(=O)N(C4CCCCC4)C[C@H]3C2)cc1
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)19-9-7-16(8-10-19)13-21-11-12-22-18(14-21)15-23(20(22)24)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-15H2,1H3/t18-/m1/s1
InChIKeyTZMGQJPXLYJGGU-GOSISDBHSA-N
MW391.54 g/mol
LogP2.34
Rot. Bonds4

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

(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75537132) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75537132
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCN3C(=O)N(C4CCCCC4)C[C@H]3C2)cc1
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)19-9-7-16(8-10-19)13-21-11-12-22-18(14-21)15-23(20(22)24)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-15H2,1H3/t18-/m1/s1
InChIKeyTZMGQJPXLYJGGU-GOSISDBHSA-N
XLogP2.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75537132) is (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CS(=O)(=O)c1ccc(CN2CCN3C(=O)N(C4CCCCC4)C[C@H]3C2)cc1.
What is the InChIKey of (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is TZMGQJPXLYJGGU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-27(25,26)19-9-7-16(8-10-19)13-21-11-12-22-18(14-21)15-23(20(22)24)17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-15H2,1H3/t18-/m1/s1.
What are the key properties of (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 391.54 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-cyclohexyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75537132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).