(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C16H23NO — CID 6543208

IUPAC(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23NO/c1-17-12-11-16(18,13-7-3-2-4-8-13)14-9-5-6-10-15(14)17/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyKKGRMEVELZFAQV-ARFHVFGLSA-N
MW245.37 g/mol
LogP2.77
Rot. Bonds1

About (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 6543208) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID6543208
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23NO/c1-17-12-11-16(18,13-7-3-2-4-8-13)14-9-5-6-10-15(14)17/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3/t14-,15+,16+/m0/s1
InChIKeyKKGRMEVELZFAQV-ARFHVFGLSA-N
XLogP2.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 6543208) is (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is KKGRMEVELZFAQV-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H23NO/c1-17-12-11-16(18,13-7-3-2-4-8-13)14-9-5-6-10-15(14)17/h2-4,7-8,14-15,18H,5-6,9-12H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 245.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 6543208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).