(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol

C25H33NO3 — CID 56629758

IUPAC(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
SMILESC[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N1CCC[C@@H]1C[C@@H]2CCO
InChIInChI=1S/C25H33NO3/c1-18(7-5-10-19-8-3-2-4-9-19)29-22-16-23-25(24(28)17-22)20(12-14-27)15-21-11-6-13-26(21)23/h2-4,8-9,16-18,20-21,27-28H,5-7,10-15H2,1H3/t18-,20-,21+/m0/s1
InChIKeyHFKPRFUDRAEKKQ-SESVDKBCSA-N
MW395.54 g/mol
LogP5.02
Rot. Bonds8

About (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol

(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol (PubChem CID 56629758) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol.

Molecular Properties

Compound Name(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
PubChem CID56629758
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
SMILESC[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N1CCC[C@@H]1C[C@@H]2CCO
InChIInChI=1S/C25H33NO3/c1-18(7-5-10-19-8-3-2-4-9-19)29-22-16-23-25(24(28)17-22)20(12-14-27)15-21-11-6-13-26(21)23/h2-4,8-9,16-18,20-21,27-28H,5-7,10-15H2,1H3/t18-,20-,21+/m0/s1
InChIKeyHFKPRFUDRAEKKQ-SESVDKBCSA-N
XLogP5.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol with MolForge

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Related Compounds

6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
3-(4-hydroxybutyl)-2,2-dimethyl-7-(5-phenylpentan-2-yloxy)-3,4-dihydrochromen-5-ol
CID 19848829
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
CID 117066028
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
CID 70532886
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 23723691

Frequently Asked Questions

What is the IUPAC name of (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol?
The IUPAC name of (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol (CID 56629758) is (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol.
What is the SMILES notation for (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol?
The canonical SMILES for (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol is C[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)N1CCC[C@@H]1C[C@@H]2CCO.
What is the InChIKey of (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol?
The InChIKey is HFKPRFUDRAEKKQ-SESVDKBCSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18(7-5-10-19-8-3-2-4-9-19)29-22-16-23-25(24(28)17-22)20(12-14-27)15-21-11-6-13-26(21)23/h2-4,8-9,16-18,20-21,27-28H,5-7,10-15H2,1H3/t18-,20-,21+/m0/s1.
What are the key properties of (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol?
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol has a molecular weight of 395.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol is sourced from PubChem (CID 56629758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).