(4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H33NO2 — CID 71655747

About (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655747) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

• Compound Name: (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• PubChem CID: 71655747
• Molecular Formula: C22H33NO2
• Molecular Weight: 343.51 g/mol
• Exact Mass: 343.25
• IUPAC Name: (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• SMILES: CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1CCCC1)N2
• InChI: InChI=1S/C22H33NO2/c1-15(2)11-13-24-17-9-10-20-19(14-17)22-18(8-5-12-25-22)21(23-20)16-6-3-4-7-16/h9-10,14-16,18,21-23H,3-8,11-13H2,1-2H3/t18-,21-,22-/m0/s1
• InChIKey: LSNNSOKXZWQNBH-NYVOZVTQSA-N
• XLogP: 5.56
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.51
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655747) is (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1CCCC1)N2.

What is the InChIKey of (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is LSNNSOKXZWQNBH-NYVOZVTQSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(2)11-13-24-17-9-10-20-19(14-17)22-18(8-5-12-25-22)21(23-20)16-6-3-4-7-16/h9-10,14-16,18,21-23H,3-8,11-13H2,1-2H3/t18-,21-,22-/m0/s1.

What are the key properties of (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

(4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[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 (4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).