(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

C29H32F3N5O5 — CID 67300038

IUPAC(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
SMILESO=C(NC1CC[NH2+]CC1c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N5O3.C2HF3O2/c33-25-24-17-30(26(34)29-22-11-12-28-16-21(22)19-9-5-2-6-10-19)13-14-31(24)27(35)32(25)23-15-20(23)18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,20-24,28H,11-17H2,(H,29,34);(H,6,7)/t20-,21?,22?,23+,24+;/m1./s1
InChIKeyJIXDQZHTKVUBJX-WFJDJHSZSA-N
MW587.60 g/mol
LogP0.62
Rot. Bonds4

About (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

(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 (PubChem CID 67300038) has the molecular formula C29H32F3N5O5 and a molecular weight of 587.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67300038
Molecular FormulaC29H32F3N5O5
Molecular Weight587.60 g/mol
Exact Mass587.24
IUPAC Name(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
SMILESO=C(NC1CC[NH2+]CC1c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N5O3.C2HF3O2/c33-25-24-17-30(26(34)29-22-11-12-28-16-21(22)19-9-5-2-6-10-19)13-14-31(24)27(35)32(25)23-15-20(23)18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,20-24,28H,11-17H2,(H,29,34);(H,6,7)/t20-,21?,22?,23+,24+;/m1./s1
InChIKeyJIXDQZHTKVUBJX-WFJDJHSZSA-N
XLogP0.62
TPSA129.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC1CC[NH2+]CC1c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.O=C([O-])C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is JIXDQZHTKVUBJX-WFJDJHSZSA-N. The full InChI is InChI=1S/C27H31N5O3.C2HF3O2/c33-25-24-17-30(26(34)29-22-11-12-28-16-21(22)19-9-5-2-6-10-19)13-14-31(24)27(35)32(25)23-15-20(23)18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1-10,20-24,28H,11-17H2,(H,29,34);(H,6,7)/t20-,21?,22?,23+,24+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 587.60 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67300038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).