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

C21H26N2O — CID 140548953

IUPAC(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCc1cccnc1N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H26N2O/c1-16-8-7-14-22-20(16)23-15-13-21(24,17-9-3-2-4-10-17)18-11-5-6-12-19(18)23/h2-4,7-10,14,18-19,24H,5-6,11-13,15H2,1H3/t18-,19+,21?/m1/s1
InChIKeyPEDKFBFMXZQLPG-QSJYAPKHSA-N
MW322.45 g/mol
LogP4.05
Rot. Bonds2

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

(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 140548953) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID140548953
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCc1cccnc1N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H26N2O/c1-16-8-7-14-22-20(16)23-15-13-21(24,17-9-3-2-4-10-17)18-11-5-6-12-19(18)23/h2-4,7-10,14,18-19,24H,5-6,11-13,15H2,1H3/t18-,19+,21?/m1/s1
InChIKeyPEDKFBFMXZQLPG-QSJYAPKHSA-N
XLogP4.05
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 140548953) is (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is Cc1cccnc1N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is PEDKFBFMXZQLPG-QSJYAPKHSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-8-7-14-22-20(16)23-15-13-21(24,17-9-3-2-4-10-17)18-11-5-6-12-19(18)23/h2-4,7-10,14,18-19,24H,5-6,11-13,15H2,1H3/t18-,19+,21?/m1/s1.
What are the key properties of (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 322.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-methyl-2-pyridinyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 140548953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).