1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one

C21H25N3O3 — CID 56911764

IUPAC1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H25N3O3/c25-19(15-23-13-6-12-22-20(23)26)24-14-11-21(27,16-7-2-1-3-8-16)17-9-4-5-10-18(17)24/h1-3,6-8,12-13,17-18,27H,4-5,9-11,14-15H2/t17-,18-,21+/m0/s1
InChIKeyOTFQIZVBIVGQEI-BBTUJRGHSA-N
MW367.45 g/mol
LogP1.92
Rot. Bonds3

About 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one

1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 56911764) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID56911764
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESO=C(Cn1cccnc1=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H25N3O3/c25-19(15-23-13-6-12-22-20(23)26)24-14-11-21(27,16-7-2-1-3-8-16)17-9-4-5-10-18(17)24/h1-3,6-8,12-13,17-18,27H,4-5,9-11,14-15H2/t17-,18-,21+/m0/s1
InChIKeyOTFQIZVBIVGQEI-BBTUJRGHSA-N
XLogP1.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

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Related Compounds

3-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 70773237
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 59285497
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
CID 54586108
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 56912608
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 133125106
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
CID 59285609
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
4-phenyl-1-(pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 57445849
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 56911764) is 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one is O=C(Cn1cccnc1=O)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is OTFQIZVBIVGQEI-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19(15-23-13-6-12-22-20(23)26)24-14-11-21(27,16-7-2-1-3-8-16)17-9-4-5-10-18(17)24/h1-3,6-8,12-13,17-18,27H,4-5,9-11,14-15H2/t17-,18-,21+/m0/s1.
What are the key properties of 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one?
1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 367.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 56911764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).