(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C19H20BrNO2 — CID 46367426

IUPAC(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCOc1ccc(C2Nc3ccc(C)cc3[C@H]3OCC[C@@H]23)cc1Br
InChIInChI=1S/C19H20BrNO2/c1-11-3-5-16-14(9-11)19-13(7-8-23-19)18(21-16)12-4-6-17(22-2)15(20)10-12/h3-6,9-10,13,18-19,21H,7-8H2,1-2H3/t13-,18?,19-/m0/s1
InChIKeyJLCYZTCXNIKYLE-IMWIMMFESA-N
MW374.28 g/mol
LogP5.01
Rot. Bonds2

About (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 46367426) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID46367426
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCOc1ccc(C2Nc3ccc(C)cc3[C@H]3OCC[C@@H]23)cc1Br
InChIInChI=1S/C19H20BrNO2/c1-11-3-5-16-14(9-11)19-13(7-8-23-19)18(21-16)12-4-6-17(22-2)15(20)10-12/h3-6,9-10,13,18-19,21H,7-8H2,1-2H3/t13-,18?,19-/m0/s1
InChIKeyJLCYZTCXNIKYLE-IMWIMMFESA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50812240
(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
(3aR,4R,9bS)-8-methyl-4-pyridin-4-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 845348
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669
(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
(3aS,4R,9bR)-4-(3-chlorophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689823
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685
(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367369
3-[(3aS,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 53013816

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 46367426) is (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is COc1ccc(C2Nc3ccc(C)cc3[C@H]3OCC[C@@H]23)cc1Br.
What is the InChIKey of (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is JLCYZTCXNIKYLE-IMWIMMFESA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-11-3-5-16-14(9-11)19-13(7-8-23-19)18(21-16)12-4-6-17(22-2)15(20)10-12/h3-6,9-10,13,18-19,21H,7-8H2,1-2H3/t13-,18?,19-/m0/s1.
What are the key properties of (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 374.28 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 46367426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).