(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C21H31NO2 — CID 71655614

IUPAC(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C21H31NO2/c1-2-3-12-23-16-9-10-19-18(14-16)21-17(11-13-24-21)20(22-19)15-7-5-4-6-8-15/h9-10,14-15,17,20-22H,2-8,11-13H2,1H3/t17-,20+,21-/m0/s1
InChIKeyGQAHVTVECDJDGP-WMQCIHAUSA-N
MW329.48 g/mol
LogP5.32
Rot. Bonds5

About (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 71655614) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID71655614
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C21H31NO2/c1-2-3-12-23-16-9-10-19-18(14-16)21-17(11-13-24-21)20(22-19)15-7-5-4-6-8-15/h9-10,14-15,17,20-22H,2-8,11-13H2,1H3/t17-,20+,21-/m0/s1
InChIKeyGQAHVTVECDJDGP-WMQCIHAUSA-N
XLogP5.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 86013
Quinoline, 1,2,3,4-tetrahydro-6-methoxy-
CID 67113
6-(3-(Piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 9974962
1-Ethyl-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10090854
1-(Cyclohexylmethyl)-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10364005
5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1H-indole
CID 11724369
6-ethoxyspiro[1H-quinoline-2,4'-piperidine]
CID 44383698
8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 68803474
(4aS,5R,10bS)-9-(3-methylbutoxy)-5-piperidin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654693
(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654694
(4aS,5R,10bS)-5-(1-benzylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654695
(4aS,5R,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655284

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 71655614) is (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CCCCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is GQAHVTVECDJDGP-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H31NO2/c1-2-3-12-23-16-9-10-19-18(14-16)21-17(11-13-24-21)20(22-19)15-7-5-4-6-8-15/h9-10,14-15,17,20-22H,2-8,11-13H2,1H3/t17-,20+,21-/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 329.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-8-butoxy-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71655614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).