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

C24H27N3O2 — CID 59285779

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c2ccccc21
InChIInChI=1S/C24H27N3O2/c1-26-20-13-7-5-11-18(20)22(25-26)23(28)27-16-15-24(29,17-9-3-2-4-10-17)19-12-6-8-14-21(19)27/h2-5,7,9-11,13,19,21,29H,6,8,12,14-16H2,1H3/t19-,21+,24-/m0/s1
InChIKeyPHCORCYDWQXYME-LEEZEASISA-N
MW389.50 g/mol
LogP3.87
Rot. Bonds2

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

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 59285779) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 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-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone
PubChem CID59285779
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c2ccccc21
InChIInChI=1S/C24H27N3O2/c1-26-20-13-7-5-11-18(20)22(25-26)23(28)27-16-15-24(29,17-9-3-2-4-10-17)19-12-6-8-14-21(19)27/h2-5,7,9-11,13,19,21,29H,6,8,12,14-16H2,1H3/t19-,21+,24-/m0/s1
InChIKeyPHCORCYDWQXYME-LEEZEASISA-N
XLogP3.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-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]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone (CID 59285779) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-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]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone is Cn1nc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c2ccccc21.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is PHCORCYDWQXYME-LEEZEASISA-N. The full InChI is InChI=1S/C24H27N3O2/c1-26-20-13-7-5-11-18(20)22(25-26)23(28)27-16-15-24(29,17-9-3-2-4-10-17)19-12-6-8-14-21(19)27/h2-5,7,9-11,13,19,21,29H,6,8,12,14-16H2,1H3/t19-,21+,24-/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-methylindazol-3-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 389.50 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylindazol-3-yl)methanone is sourced from PubChem (CID 59285779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).