[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

C29H32F3N5O4 — CID 173082423

IUPAC[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CCC(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-CKQIFYKOSA-N
MW571.60 g/mol
LogP4.60
Rot. Bonds3

About [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid

[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 173082423) has the molecular formula C29H32F3N5O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID173082423
Molecular FormulaC29H32F3N5O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CCC(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-CKQIFYKOSA-N
XLogP4.60
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 173082423) is [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1nc(-c2ncccn2)c2n1CCCC2)N1CCC(O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is INNUKCOMNMCPEF-CKQIFYKOSA-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 [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 571.60 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-tetrahydroimidazo[1,5-a]pyridin-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173082423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).