(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C24H23NO2 — CID 11245263

IUPAC(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1ccc(Oc2cccc([C@H]3Nc4ccccc4[C@@H]4OCCC[C@H]34)c2)cc1
InChIInChI=1S/C24H23NO2/c1-2-9-18(10-3-1)27-19-11-6-8-17(16-19)23-21-13-7-15-26-24(21)20-12-4-5-14-22(20)25-23/h1-6,8-12,14,16,21,23-25H,7,13,15H2/t21-,23-,24+/m1/s1
InChIKeyDBLRCEIXKPSEGY-JRFVFWCSSA-N
MW357.45 g/mol
LogP6.11
Rot. Bonds3

About (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11245263) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11245263
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1ccc(Oc2cccc([C@H]3Nc4ccccc4[C@@H]4OCCC[C@H]34)c2)cc1
InChIInChI=1S/C24H23NO2/c1-2-9-18(10-3-1)27-19-11-6-8-17(16-19)23-21-13-7-15-26-24(21)20-12-4-5-14-22(20)25-23/h1-6,8-12,14,16,21,23-25H,7,13,15H2/t21-,23-,24+/m1/s1
InChIKeyDBLRCEIXKPSEGY-JRFVFWCSSA-N
XLogP6.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11245263) is (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is c1ccc(Oc2cccc([C@H]3Nc4ccccc4[C@@H]4OCCC[C@H]34)c2)cc1.
What is the InChIKey of (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is DBLRCEIXKPSEGY-JRFVFWCSSA-N. The full InChI is InChI=1S/C24H23NO2/c1-2-9-18(10-3-1)27-19-11-6-8-17(16-19)23-21-13-7-15-26-24(21)20-12-4-5-14-22(20)25-23/h1-6,8-12,14,16,21,23-25H,7,13,15H2/t21-,23-,24+/m1/s1.
What are the key properties of (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 357.45 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11245263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).