[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone

C28H27ClN4O2 — CID 59285758

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone
SMILESO=C(c1nc(-c2cccc(Cl)c2)c2ncccn12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C28H27ClN4O2/c29-21-11-6-8-19(18-21)24-25-30-15-7-16-33(25)26(31-24)27(34)32-17-14-28(35,20-9-2-1-3-10-20)22-12-4-5-13-23(22)32/h1-3,6-11,15-16,18,22-23,35H,4-5,12-14,17H2/t22-,23+,28-/m0/s1
InChIKeySMLGNPWIZGAHNQ-JWZKTCGFSA-N
MW487.00 g/mol
LogP5.34
Rot. Bonds3

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 59285758) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID59285758
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone
SMILESO=C(c1nc(-c2cccc(Cl)c2)c2ncccn12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C28H27ClN4O2/c29-21-11-6-8-19(18-21)24-25-30-15-7-16-33(25)26(31-24)27(34)32-17-14-28(35,20-9-2-1-3-10-20)22-12-4-5-13-23(22)32/h1-3,6-11,15-16,18,22-23,35H,4-5,12-14,17H2/t22-,23+,28-/m0/s1
InChIKeySMLGNPWIZGAHNQ-JWZKTCGFSA-N
XLogP5.34
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone 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]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone (CID 59285758) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone is O=C(c1nc(-c2cccc(Cl)c2)c2ncccn12)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]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is SMLGNPWIZGAHNQ-JWZKTCGFSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c29-21-11-6-8-19(18-21)24-25-30-15-7-16-33(25)26(31-24)27(34)32-17-14-28(35,20-9-2-1-3-10-20)22-12-4-5-13-23(22)32/h1-3,6-11,15-16,18,22-23,35H,4-5,12-14,17H2/t22-,23+,28-/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]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 487.00 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[8-(3-chlorophenyl)imidazo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 59285758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).