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

C19H27NO2 — CID 71655685

IUPAC(4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CC1)N2
InChIInChI=1S/C19H27NO2/c1-2-3-10-21-14-8-9-17-16(12-14)19-15(5-4-11-22-19)18(20-17)13-6-7-13/h8-9,12-13,15,18-20H,2-7,10-11H2,1H3/t15-,18+,19-/m0/s1
InChIKeyGBQVMEOAUDISBW-IPELMVKDSA-N
MW301.43 g/mol
LogP4.54
Rot. Bonds5

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

(4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655685) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655685
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CC1)N2
InChIInChI=1S/C19H27NO2/c1-2-3-10-21-14-8-9-17-16(12-14)19-15(5-4-11-22-19)18(20-17)13-6-7-13/h8-9,12-13,15,18-20H,2-7,10-11H2,1H3/t15-,18+,19-/m0/s1
InChIKeyGBQVMEOAUDISBW-IPELMVKDSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.54
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-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655685) is (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-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-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CC1)N2.
What is the InChIKey of (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is GBQVMEOAUDISBW-IPELMVKDSA-N. The full InChI is InChI=1S/C19H27NO2/c1-2-3-10-21-14-8-9-17-16(12-14)19-15(5-4-11-22-19)18(20-17)13-6-7-13/h8-9,12-13,15,18-20H,2-7,10-11H2,1H3/t15-,18+,19-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-butoxy-5-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 301.43 g/mol, XLogP of 4.54, 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-cyclopropyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).