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

C23H29ClN3O2+ — CID 59285763

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone
SMILESO=C(c1[nH]c(Cl)c2[n+]1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/p+1/t17-,18+,23-/m0/s1
InChIKeyPYMAQMXUNUAMKR-IXFSTUDKSA-O
MW414.96 g/mol
LogP3.58
Rot. Bonds2

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

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone (PubChem CID 59285763) has the molecular formula C23H29ClN3O2+ and a molecular weight of 414.96 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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone
PubChem CID59285763
Molecular FormulaC23H29ClN3O2+
Molecular Weight414.96 g/mol
Exact Mass414.19
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone
SMILESO=C(c1[nH]c(Cl)c2[n+]1CCCC2)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/p+1/t17-,18+,23-/m0/s1
InChIKeyPYMAQMXUNUAMKR-IXFSTUDKSA-O
XLogP3.58
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone (CID 59285763) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone is O=C(c1[nH]c(Cl)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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone?
The InChIKey is PYMAQMXUNUAMKR-IXFSTUDKSA-O. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-19-12-6-7-14-26(19)21(25-20)22(28)27-15-13-23(29,16-8-2-1-3-9-16)17-10-4-5-11-18(17)27/h1-3,8-9,17-18,29H,4-7,10-15H2/p+1/t17-,18+,23-/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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone has a molecular weight of 414.96 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 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-chloro-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyridin-4-ium-3-yl)methanone is sourced from PubChem (CID 59285763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).