(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione

C20H19Cl2N3O2 — CID 118929618

IUPAC(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)CN[C@H]2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c21-15-7-6-14(8-16(15)22)11-24-12-18-23-10-19(26)25(18)17(20(24)27)9-13-4-2-1-3-5-13/h1-8,17-18,23H,9-12H2/t17-,18+/m0/s1
InChIKeyRDQDSBYGLZZZIK-ZWKOTPCHSA-N
MW404.30 g/mol
LogP2.70
Rot. Bonds4

About (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione

(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione (PubChem CID 118929618) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione.

Molecular Properties

Compound Name(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
PubChem CID118929618
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)CN[C@H]2CN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c21-15-7-6-14(8-16(15)22)11-24-12-18-23-10-19(26)25(18)17(20(24)27)9-13-4-2-1-3-5-13/h1-8,17-18,23H,9-12H2/t17-,18+/m0/s1
InChIKeyRDQDSBYGLZZZIK-ZWKOTPCHSA-N
XLogP2.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The IUPAC name of (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione (CID 118929618) is (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione.
What is the SMILES notation for (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The canonical SMILES for (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione is O=C1[C@H](Cc2ccccc2)N2C(=O)CN[C@H]2CN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
The InChIKey is RDQDSBYGLZZZIK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c21-15-7-6-14(8-16(15)22)11-24-12-18-23-10-19(26)25(18)17(20(24)27)9-13-4-2-1-3-5-13/h1-8,17-18,23H,9-12H2/t17-,18+/m0/s1.
What are the key properties of (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione?
(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione has a molecular weight of 404.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione is sourced from PubChem (CID 118929618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).