(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide

C22H26N4O3 — CID 75368467

IUPAC(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCOc1ccc(CN2C[C@H]3CN(C(=O)NCc4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-29-20-9-7-18(8-10-20)14-25-16-19-15-24(11-12-26(19)22(25)28)21(27)23-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyQQMHFKYPUXLRFY-LJQANCHMSA-N
MW394.48 g/mol
LogP2.53
Rot. Bonds5

About (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide

(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 75368467) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID75368467
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCOc1ccc(CN2C[C@H]3CN(C(=O)NCc4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-29-20-9-7-18(8-10-20)14-25-16-19-15-24(11-12-26(19)22(25)28)21(27)23-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyQQMHFKYPUXLRFY-LJQANCHMSA-N
XLogP2.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 75368467) is (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide is COc1ccc(CN2C[C@H]3CN(C(=O)NCc4ccccc4)CCN3C2=O)cc1.
What is the InChIKey of (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is QQMHFKYPUXLRFY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-20-9-7-18(8-10-20)14-25-16-19-15-24(11-12-26(19)22(25)28)21(27)23-13-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,27)/t19-/m1/s1.
What are the key properties of (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide?
(8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 75368467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).