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

C21H24BrNO3 — CID 26367301

IUPAC(4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H24BrNO3/c1-12-6-7-17-15(9-12)20-14(5-4-8-26-20)19(23-17)13-10-16(22)21(25-3)18(11-13)24-2/h6-7,9-11,14,19-20,23H,4-5,8H2,1-3H3/t14-,19-,20-/m0/s1
InChIKeyGNJIQZKVNQXMAN-GKCIPKSASA-N
MW418.33 g/mol
LogP5.41
Rot. Bonds3

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

(4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 26367301) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-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-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID26367301
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name(4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc(Br)c1OC
InChIInChI=1S/C21H24BrNO3/c1-12-6-7-17-15(9-12)20-14(5-4-8-26-20)19(23-17)13-10-16(22)21(25-3)18(11-13)24-2/h6-7,9-11,14,19-20,23H,4-5,8H2,1-3H3/t14-,19-,20-/m0/s1
InChIKeyGNJIQZKVNQXMAN-GKCIPKSASA-N
XLogP5.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-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-4,5-dimethoxyphenyl)-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-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 26367301) is (4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-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-4,5-dimethoxyphenyl)-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-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc(Br)c1OC.
What is the InChIKey of (4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is GNJIQZKVNQXMAN-GKCIPKSASA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-12-6-7-17-15(9-12)20-14(5-4-8-26-20)19(23-17)13-10-16(22)21(25-3)18(11-13)24-2/h6-7,9-11,14,19-20,23H,4-5,8H2,1-3H3/t14-,19-,20-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-bromo-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 418.33 g/mol, XLogP of 5.41, 3 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-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 26367301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).