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

C22H33NO2 — CID 71655416

IUPAC(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO2/c1-2-3-13-24-17-11-12-20-19(15-17)22-18(10-7-14-25-22)21(23-20)16-8-5-4-6-9-16/h11-12,15-16,18,21-23H,2-10,13-14H2,1H3/t18-,21+,22-/m0/s1
InChIKeyKMZCCWJZQIMXOB-BWAGFHJFSA-N
MW343.51 g/mol
LogP5.71
Rot. Bonds5

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

(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655416) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655416
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO2/c1-2-3-13-24-17-11-12-20-19(15-17)22-18(10-7-14-25-22)21(23-20)16-8-5-4-6-9-16/h11-12,15-16,18,21-23H,2-10,13-14H2,1H3/t18-,21+,22-/m0/s1
InChIKeyKMZCCWJZQIMXOB-BWAGFHJFSA-N
XLogP5.71
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 ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655416) is (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is KMZCCWJZQIMXOB-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-13-24-17-11-12-20-19(15-17)22-18(10-7-14-25-22)21(23-20)16-8-5-4-6-9-16/h11-12,15-16,18,21-23H,2-10,13-14H2,1H3/t18-,21+,22-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 343.51 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).