(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C21H25NO — CID 46881841

IUPAC(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C21H25NO/c1-2-7-15-11-12-19-18(14-15)21-17(10-6-13-23-21)20(22-19)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17,20-22H,2,6-7,10,13H2,1H3/t17-,20-,21-/m0/s1
InChIKeyFXJWJLBRIFVEGJ-YYWHXJBOSA-N
MW307.44 g/mol
LogP5.27
Rot. Bonds3

About (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46881841) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46881841
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C21H25NO/c1-2-7-15-11-12-19-18(14-15)21-17(10-6-13-23-21)20(22-19)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17,20-22H,2,6-7,10,13H2,1H3/t17-,20-,21-/m0/s1
InChIKeyFXJWJLBRIFVEGJ-YYWHXJBOSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46881841) is (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is FXJWJLBRIFVEGJ-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-7-15-11-12-19-18(14-15)21-17(10-6-13-23-21)20(22-19)16-8-4-3-5-9-16/h3-5,8-9,11-12,14,17,20-22H,2,6-7,10,13H2,1H3/t17-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 307.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-9-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46881841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).