2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol

C27H37FN2O2 — CID 58956674

IUPAC2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H37FN2O2/c1-5-30(14-15-31)17-21-11-12-22-25(18-6-9-20(28)10-7-18)29-24-13-8-19(27(2,3)4)16-23(24)26(22)32-21/h6-10,13,16,21-22,25-26,29,31H,5,11-12,14-15,17H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyOBJJOASJJRWMMD-HRHCJDDBSA-N
MW440.60 g/mol
LogP5.44
Rot. Bonds6

About 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol

2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (PubChem CID 58956674) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
PubChem CID58956674
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccc(F)cc1
InChIInChI=1S/C27H37FN2O2/c1-5-30(14-15-31)17-21-11-12-22-25(18-6-9-20(28)10-7-18)29-24-13-8-19(27(2,3)4)16-23(24)26(22)32-21/h6-10,13,16,21-22,25-26,29,31H,5,11-12,14-15,17H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyOBJJOASJJRWMMD-HRHCJDDBSA-N
XLogP5.44
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (CID 58956674) is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)(C)C)ccc1N[C@H]2c1ccc(F)cc1.
What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The InChIKey is OBJJOASJJRWMMD-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-5-30(14-15-31)17-21-11-12-22-25(18-6-9-20(28)10-7-18)29-24-13-8-19(27(2,3)4)16-23(24)26(22)32-21/h6-10,13,16,21-22,25-26,29,31H,5,11-12,14-15,17H2,1-4H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol has a molecular weight of 440.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 58956674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).