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

C17H25NO2 — CID 163853713

IUPAC(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C)N2
InChIInChI=1S/C17H25NO2/c1-3-4-9-19-13-7-8-16-15(11-13)17-14(12(2)18-16)6-5-10-20-17/h7-8,11-12,14,17-18H,3-6,9-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyOWNUMDGJFYCSOO-JDFRZJQESA-N
MW275.39 g/mol
LogP4.15
Rot. Bonds4

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

(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 163853713) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID163853713
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C)N2
InChIInChI=1S/C17H25NO2/c1-3-4-9-19-13-7-8-16-15(11-13)17-14(12(2)18-16)6-5-10-20-17/h7-8,11-12,14,17-18H,3-6,9-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKeyOWNUMDGJFYCSOO-JDFRZJQESA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.15
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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Related Compounds

(4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655747
5-(4-ethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912690
3-[(3aR,4R,9bR)-8-ethoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]propan-1-ol
CID 102513448
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666954
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71667964
(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 98478414
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
CID 126634504
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50812197

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 163853713) is (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C)N2.
What is the InChIKey of (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is OWNUMDGJFYCSOO-JDFRZJQESA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-4-9-19-13-7-8-16-15(11-13)17-14(12(2)18-16)6-5-10-20-17/h7-8,11-12,14,17-18H,3-6,9-10H2,1-2H3/t12-,14-,17-/m0/s1.
What are the key properties of (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 275.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 163853713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).