(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C23H35NO2 — CID 71655477

IUPAC(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m1/s1
InChIKeyAFFXEPVBJJJLQC-WTIAFYNJSA-N
MW357.54 g/mol
LogP5.95
Rot. Bonds5

About (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655477) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655477
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)CCOc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m1/s1
InChIKeyAFFXEPVBJJJLQC-WTIAFYNJSA-N
XLogP5.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.95
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 (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655477) is (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-5-cyclohexyl-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](C1CCCCC1)N2.
What is the InChIKey of (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is AFFXEPVBJJJLQC-WTIAFYNJSA-N. The full InChI is InChI=1S/C23H35NO2/c1-16(2)12-14-25-18-10-11-21-20(15-18)23-19(9-6-13-26-23)22(24-21)17-7-4-3-5-8-17/h10-11,15-17,19,22-24H,3-9,12-14H2,1-2H3/t19-,22+,23-/m1/s1.
What are the key properties of (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 357.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).