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

C22H33NO2 — CID 71655616

IUPAC(3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO2/c1-15(2)10-12-24-17-8-9-20-19(14-17)22-18(11-13-25-22)21(23-20)16-6-4-3-5-7-16/h8-9,14-16,18,21-23H,3-7,10-13H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyABOJASQGLKYTCK-BWAGFHJFSA-N
MW343.51 g/mol
LogP5.56
Rot. Bonds5

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

(3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 71655616) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID71655616
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO2/c1-15(2)10-12-24-17-8-9-20-19(14-17)22-18(11-13-25-22)21(23-20)16-6-4-3-5-7-16/h8-9,14-16,18,21-23H,3-7,10-13H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyABOJASQGLKYTCK-BWAGFHJFSA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 71655616) is (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CC(C)CCOc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is ABOJASQGLKYTCK-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(2)10-12-24-17-8-9-20-19(14-17)22-18(11-13-25-22)21(23-20)16-6-4-3-5-7-16/h8-9,14-16,18,21-23H,3-7,10-13H2,1-2H3/t18-,21+,22-/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-cyclohexyl-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-4-cyclohexyl-8-(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-8-(3-methylbutoxy)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71655616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).