[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate

C29H32F3N5O4 — CID 159149851

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1[nH]c(-c2ncccn2)c2[n+]1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C27H31N5O2.C2HF3O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32;3-2(4,5)1(6)7/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2;(H,6,7)/t20-,21+,27-;/m0./s1
InChIKeyINNUKCOMNMCPEF-XIUUJBSTSA-N
MW571.60 g/mol
LogP2.69
Rot. Bonds3

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate (PubChem CID 159149851) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate
PubChem CID159149851
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1[nH]c(-c2ncccn2)c2[n+]1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C27H31N5O2.C2HF3O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32;3-2(4,5)1(6)7/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2;(H,6,7)/t20-,21+,27-;/m0./s1
InChIKeyINNUKCOMNMCPEF-XIUUJBSTSA-N
XLogP2.69
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate (CID 159149851) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1[nH]c(-c2ncccn2)c2[n+]1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate?
The InChIKey is INNUKCOMNMCPEF-XIUUJBSTSA-N. The full InChI is InChI=1S/C27H31N5O2.C2HF3O2/c33-26(25-30-23(24-28-15-8-16-29-24)22-13-6-7-17-31(22)25)32-18-14-27(34,19-9-2-1-3-10-19)20-11-4-5-12-21(20)32;3-2(4,5)1(6)7/h1-3,8-10,15-16,20-21,34H,4-7,11-14,17-18H2;(H,6,7)/t20-,21+,27-;/m0./s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate has a molecular weight of 571.60 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-pyrimidin-2-yl-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 159149851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).