methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate

C21H23NO3 — CID 50813332

IUPACmethyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C21H23NO3/c1-12-10-13(2)18-17(11-12)20-16(8-9-25-20)19(22-18)14-4-6-15(7-5-14)21(23)24-3/h4-7,10-11,16,19-20,22H,8-9H2,1-3H3/t16-,19?,20-/m0/s1
InChIKeyBHAOHKJJOZNNRA-LIXNJBPUSA-N
MW337.42 g/mol
LogP4.33
Rot. Bonds2

About methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate

methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate (PubChem CID 50813332) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
PubChem CID50813332
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C21H23NO3/c1-12-10-13(2)18-17(11-12)20-16(8-9-25-20)19(22-18)14-4-6-15(7-5-14)21(23)24-3/h4-7,10-11,16,19-20,22H,8-9H2,1-3H3/t16-,19?,20-/m0/s1
InChIKeyBHAOHKJJOZNNRA-LIXNJBPUSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate 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

methyl 4-(6-chloro-8-sulfamoyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoate
CID 156650720
4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
CID 92894491
(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367415
(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92894445
3-(7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 75553160
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
5-(2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912682
5-(5-chloro-2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912674
methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25094643
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate (CID 50813332) is methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate is COC(=O)c1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCC[C@@H]23)cc1.
What is the InChIKey of methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate?
The InChIKey is BHAOHKJJOZNNRA-LIXNJBPUSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12-10-13(2)18-17(11-12)20-16(8-9-25-20)19(22-18)14-4-6-15(7-5-14)21(23)24-3/h4-7,10-11,16,19-20,22H,8-9H2,1-3H3/t16-,19?,20-/m0/s1.
What are the key properties of methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate?
methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate is sourced from PubChem (CID 50813332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).