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

C21H24N4O4 — CID 75368622

IUPAC(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(CN2C[C@H]3CN(Cc4ccc([N+](=O)[O-])cc4)CCN3C2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-29-20-8-4-17(5-9-20)13-23-15-19-14-22(10-11-24(19)21(23)26)12-16-2-6-18(7-3-16)25(27)28/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyPEANNNWGEBRXAJ-LJQANCHMSA-N
MW396.45 g/mol
LogP2.73
Rot. Bonds6

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

(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368622) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368622
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOc1ccc(CN2C[C@H]3CN(Cc4ccc([N+](=O)[O-])cc4)CCN3C2=O)cc1
InChIInChI=1S/C21H24N4O4/c1-29-20-8-4-17(5-9-20)13-23-15-19-14-22(10-11-24(19)21(23)26)12-16-2-6-18(7-3-16)25(27)28/h2-9,19H,10-15H2,1H3/t19-/m1/s1
InChIKeyPEANNNWGEBRXAJ-LJQANCHMSA-N
XLogP2.73
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56596123
1-(1-(4-methoxybenzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 9927776
4-Nitrophenyl 4-(4-Methoxybenzyl)piperazine-1-carboxylate
CID 45104954
1-[2-(4-Methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 71454645
Imidazolidine, 1,3-bis[(4-methoxyphenyl)methyl]-2-(3-nitrophenyl)-
CID 12062831
1,3-Bis[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)imidazolidine
CID 44456604
(8aR)-2,7-bis[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368614
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368627
N-[4-[[(8aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]phenyl]acetamide
CID 75368631
1-[(4-Methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 2162643
(8aR)-2-benzyl-7-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368579
(8aR)-7-benzyl-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368615

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368622) is (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is COc1ccc(CN2C[C@H]3CN(Cc4ccc([N+](=O)[O-])cc4)CCN3C2=O)cc1.
What is the InChIKey of (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is PEANNNWGEBRXAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-29-20-8-4-17(5-9-20)13-23-15-19-14-22(10-11-24(19)21(23)26)12-16-2-6-18(7-3-16)25(27)28/h2-9,19H,10-15H2,1H3/t19-/m1/s1.
What are the key properties of (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 396.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[(4-methoxyphenyl)methyl]-7-[(4-nitrophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).