(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H21NO2 — CID 11369917

IUPAC(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C19H21NO2/c1-21-14-10-8-13(9-11-14)18-16-6-4-12-22-19(16)15-5-2-3-7-17(15)20-18/h2-3,5,7-11,16,18-20H,4,6,12H2,1H3/t16-,18-,19+/m0/s1
InChIKeyRTUBPOOBXWIPKT-YTQUADARSA-N
MW295.38 g/mol
LogP4.33
Rot. Bonds2

About (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11369917) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11369917
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C19H21NO2/c1-21-14-10-8-13(9-11-14)18-16-6-4-12-22-19(16)15-5-2-3-7-17(15)20-18/h2-3,5,7-11,16,18-20H,4,6,12H2,1H3/t16-,18-,19+/m0/s1
InChIKeyRTUBPOOBXWIPKT-YTQUADARSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Related Compounds

(3aR,4R,9bR)-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 101231058
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
(4aR,5S,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11748458
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 135070930
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
CID 7305158
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
(4aS,5R,10bS)-5-naphthalen-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 23729559
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(4aR,5S,10bR)-5-(3-phenoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11245263

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11369917) is (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is RTUBPOOBXWIPKT-YTQUADARSA-N. The full InChI is InChI=1S/C19H21NO2/c1-21-14-10-8-13(9-11-14)18-16-6-4-12-22-19(16)15-5-2-3-7-17(15)20-18/h2-3,5,7-11,16,18-20H,4,6,12H2,1H3/t16-,18-,19+/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 295.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11369917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).