(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H26BrNO3 — CID 26367303

IUPAC(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1c(Br)cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc1OC
InChIInChI=1S/C22H26BrNO3/c1-4-26-22-17(23)11-14(12-19(22)25-3)20-15-6-5-9-27-21(15)16-10-13(2)7-8-18(16)24-20/h7-8,10-12,15,20-21,24H,4-6,9H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyFXGRUGYLXNKCAH-JHVJFLLYSA-N
MW432.36 g/mol
LogP5.80
Rot. Bonds4

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

(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 26367303) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID26367303
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1c(Br)cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc1OC
InChIInChI=1S/C22H26BrNO3/c1-4-26-22-17(23)11-14(12-19(22)25-3)20-15-6-5-9-27-21(15)16-10-13(2)7-8-18(16)24-20/h7-8,10-12,15,20-21,24H,4-6,9H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyFXGRUGYLXNKCAH-JHVJFLLYSA-N
XLogP5.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-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)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 26367303) is (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCOc1c(Br)cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc1OC.
What is the InChIKey of (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is FXGRUGYLXNKCAH-JHVJFLLYSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-4-26-22-17(23)11-14(12-19(22)25-3)20-15-6-5-9-27-21(15)16-10-13(2)7-8-18(16)24-20/h7-8,10-12,15,20-21,24H,4-6,9H2,1-3H3/t15-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 432.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 26367303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).