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

C22H33NO3 — CID 71655748

IUPAC(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-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](C1CCOCC1)N2
InChIInChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyDTQWCHXPSGNTKM-BWAGFHJFSA-N
MW359.51 g/mol
LogP4.80
Rot. Bonds5

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

(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655748) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655748
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-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](C1CCOCC1)N2
InChIInChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyDTQWCHXPSGNTKM-BWAGFHJFSA-N
XLogP4.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655748) is (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-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](C1CCOCC1)N2.
What is the InChIKey of (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is DTQWCHXPSGNTKM-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 359.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).