(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

C22H22ClN5O4 — CID 126686343

IUPAC(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
SMILESCOc1nccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H22ClN5O4/c1-32-19-18(15(23)7-8-24-19)25-21(30)26-9-10-27-17(12-26)20(29)28(22(27)31)16-11-14(16)13-5-3-2-4-6-13/h2-8,14,16-17H,9-12H2,1H3,(H,25,30)/t14-,16+,17+/m1/s1
InChIKeyVCLJFBAQZVDTER-PVAVHDDUSA-N
MW455.90 g/mol
LogP2.78
Rot. Bonds4

About (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

(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 (PubChem CID 126686343) has the molecular formula C22H22ClN5O4 and a molecular weight of 455.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126686343
Molecular FormulaC22H22ClN5O4
Molecular Weight455.90 g/mol
Exact Mass455.14
IUPAC Name(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
SMILESCOc1nccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H22ClN5O4/c1-32-19-18(15(23)7-8-24-19)25-21(30)26-9-10-27-17(12-26)20(29)28(22(27)31)16-11-14(16)13-5-3-2-4-6-13/h2-8,14,16-17H,9-12H2,1H3,(H,25,30)/t14-,16+,17+/m1/s1
InChIKeyVCLJFBAQZVDTER-PVAVHDDUSA-N
XLogP2.78
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
N-[2-(3-methoxyphenyl)-3-pyridinyl]-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 56659806
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
(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686377
1,3-dioxo-2-(2-phenylcyclopropyl)-N-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 126686450
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
(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
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
(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
(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 126686325
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is VCLJFBAQZVDTER-PVAVHDDUSA-N. The full InChI is InChI=1S/C22H22ClN5O4/c1-32-19-18(15(23)7-8-24-19)25-21(30)26-9-10-27-17(12-26)20(29)28(22(27)31)16-11-14(16)13-5-3-2-4-6-13/h2-8,14,16-17H,9-12H2,1H3,(H,25,30)/t14-,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.90 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126686343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).