(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C21H26N4O4 — CID 46180911

IUPAC(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(NC1CCOCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H26N4O4/c26-19-18-13-23(20(27)22-15-6-10-29-11-7-15)8-9-24(18)21(28)25(19)17-12-16(17)14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,22,27)/t16-,17+,18+/m1/s1
InChIKeySUWFTDRXOCQPHA-SQNIBIBYSA-N
MW398.46 g/mol
LogP1.38
Rot. Bonds3

About (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 46180911) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID46180911
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(NC1CCOCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H26N4O4/c26-19-18-13-23(20(27)22-15-6-10-29-11-7-15)8-9-24(18)21(28)25(19)17-12-16(17)14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,22,27)/t16-,17+,18+/m1/s1
InChIKeySUWFTDRXOCQPHA-SQNIBIBYSA-N
XLogP1.38
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(8aS)-N-(1-methyl-3-phenylpiperidin-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686457
1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-phenylpyrazol-3-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 53363477
(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(3-phenylpiperidin-1-ium-4-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetate
CID 67300038
1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-propan-2-ylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 56663080
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
4-methyl-N-(oxan-4-yl)-3-phenylpiperazine-1-carboxamide
CID 110610555
(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 126686325
1,3-dioxo-2-(2-phenylcyclopropyl)-N-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686450
(8aS)-N-(4-chloro-2-methoxy-3-pyridinyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686343
N-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 46181997
N,2-dicyclohexyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 85006133
1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 56666698

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 46180911) is (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is O=C(NC1CCOCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is SUWFTDRXOCQPHA-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-19-18-13-23(20(27)22-15-6-10-29-11-7-15)8-9-24(18)21(28)25(19)17-12-16(17)14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,22,27)/t16-,17+,18+/m1/s1.
What are the key properties of (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-(oxan-4-yl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 46180911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).