(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

C19H25N3OS — CID 133120621

IUPAC(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCc1nnsc1CN1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H25N3OS/c1-14-18(24-21-20-14)13-22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,16-17,23H,5-6,9-13H2,1H3/t16-,17-,19+/m1/s1
InChIKeySNRLLWRUZHIHJR-LMMKCTJWSA-N
MW343.50 g/mol
LogP3.50
Rot. Bonds3

About (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (PubChem CID 133120621) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.

Molecular Properties

Compound Name(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
PubChem CID133120621
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
SMILESCc1nnsc1CN1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H25N3OS/c1-14-18(24-21-20-14)13-22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,16-17,23H,5-6,9-13H2,1H3/t16-,17-,19+/m1/s1
InChIKeySNRLLWRUZHIHJR-LMMKCTJWSA-N
XLogP3.50
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 563820
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
(4S,4aS,8aS)-4-phenyl-1-(thiophen-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70779192
(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 70759099
(4S,4aS,8aR)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 50950997
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
2-[[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 56905997
1-(2H-indazol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445855
1-(1H-indol-3-ylmethyl)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445854
methyl 2-[[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 133115418
3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 56892819
3-[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 133138770

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The IUPAC name of (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol (CID 133120621) is (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol.
What is the SMILES notation for (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The canonical SMILES for (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is Cc1nnsc1CN1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
The InChIKey is SNRLLWRUZHIHJR-LMMKCTJWSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-14-18(24-21-20-14)13-22-12-11-19(23,15-7-3-2-4-8-15)16-9-5-6-10-17(16)22/h2-4,7-8,16-17,23H,5-6,9-13H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol?
(4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol has a molecular weight of 343.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-1-[(4-methylthiadiazol-5-yl)methyl]-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol is sourced from PubChem (CID 133120621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).