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

C27H38N2O2 — CID 46881629

IUPAC2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C27H38N2O2/c1-5-29(15-16-30)18-21-12-13-22-25(19-9-7-6-8-10-19)28-24-14-11-20(27(2,3)4)17-23(24)26(22)31-21/h6-11,14,17,21-22,25-26,28,30H,5,12-13,15-16,18H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyZPKHWMSZZOQAOU-HRHCJDDBSA-N
MW422.61 g/mol
LogP5.30
Rot. Bonds6

About 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (PubChem CID 46881629) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol
PubChem CID46881629
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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]2c1ccccc1
InChIInChI=1S/C27H38N2O2/c1-5-29(15-16-30)18-21-12-13-22-25(19-9-7-6-8-10-19)28-24-14-11-20(27(2,3)4)17-23(24)26(22)31-21/h6-11,14,17,21-22,25-26,28,30H,5,12-13,15-16,18H2,1-4H3/t21-,22+,25+,26+/m1/s1
InChIKeyZPKHWMSZZOQAOU-HRHCJDDBSA-N
XLogP5.30
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol (CID 46881629) is 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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-phenyl-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-phenyl-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]2c1ccccc1.
What is the InChIKey of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol?
The InChIKey is ZPKHWMSZZOQAOU-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-5-29(15-16-30)18-21-12-13-22-25(19-9-7-6-8-10-19)28-24-14-11-20(27(2,3)4)17-23(24)26(22)31-21/h6-11,14,17,21-22,25-26,28,30H,5,12-13,15-16,18H2,1-4H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of 2-[[(2R,4aS,5R,10bS)-9-tert-butyl-5-phenyl-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-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol has a molecular weight of 422.61 g/mol, XLogP of 5.30, 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-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 46881629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).