(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C22H33NO2 — CID 71666056

IUPAC(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)CCOc1cccc2c1N[C@H](C1CCCCC1)[C@@H]1CCO[C@H]21
InChIInChI=1S/C22H33NO2/c1-15(2)11-13-24-19-10-6-9-17-21(19)23-20(16-7-4-3-5-8-16)18-12-14-25-22(17)18/h6,9-10,15-16,18,20,22-23H,3-5,7-8,11-14H2,1-2H3/t18-,20+,22+/m0/s1
InChIKeyNNULDAHLTVFLNM-CZTZKLFOSA-N
MW343.51 g/mol
LogP5.56
Rot. Bonds5

About (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 71666056) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID71666056
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)CCOc1cccc2c1N[C@H](C1CCCCC1)[C@@H]1CCO[C@H]21
InChIInChI=1S/C22H33NO2/c1-15(2)11-13-24-19-10-6-9-17-21(19)23-20(16-7-4-3-5-8-16)18-12-14-25-22(17)18/h6,9-10,15-16,18,20,22-23H,3-5,7-8,11-14H2,1-2H3/t18-,20+,22+/m0/s1
InChIKeyNNULDAHLTVFLNM-CZTZKLFOSA-N
XLogP5.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 71666056) is (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CC(C)CCOc1cccc2c1N[C@H](C1CCCCC1)[C@@H]1CCO[C@H]21.
What is the InChIKey of (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is NNULDAHLTVFLNM-CZTZKLFOSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(2)11-13-24-19-10-6-9-17-21(19)23-20(16-7-4-3-5-8-16)18-12-14-25-22(17)18/h6,9-10,15-16,18,20,22-23H,3-5,7-8,11-14H2,1-2H3/t18-,20+,22+/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 343.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-cyclohexyl-6-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71666056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).