(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C21H25NOS — CID 46367415

IUPAC(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCSc1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C21H25NOS/c1-13-11-14(2)19-18(12-13)21-17(5-4-10-23-21)20(22-19)15-6-8-16(24-3)9-7-15/h6-9,11-12,17,20-22H,4-5,10H2,1-3H3/t17-,20?,21-/m0/s1
InChIKeyDTOTXVBYTGBLOG-ZPWCZAOQSA-N
MW339.50 g/mol
LogP5.66
Rot. Bonds2

About (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46367415) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46367415
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCSc1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C21H25NOS/c1-13-11-14(2)19-18(12-13)21-17(5-4-10-23-21)20(22-19)15-6-8-16(24-3)9-7-15/h6-9,11-12,17,20-22H,4-5,10H2,1-3H3/t17-,20?,21-/m0/s1
InChIKeyDTOTXVBYTGBLOG-ZPWCZAOQSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

3-(7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 75553160
(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
5-(2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912682
methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
CID 50813332
(4aS,5S,10bR)-7-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 124562887
4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
CID 92894491
5-(5-chloro-2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912674
(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367369
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685
4-(4-methylsulfanylphenyl)-6-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244458
2-(4-methylsulfanylphenyl)oxan-3-amine
CID 79364958
(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50812240

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46367415) is (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CSc1ccc(C2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@@H]23)cc1.
What is the InChIKey of (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is DTOTXVBYTGBLOG-ZPWCZAOQSA-N. The full InChI is InChI=1S/C21H25NOS/c1-13-11-14(2)19-18(12-13)21-17(5-4-10-23-21)20(22-19)15-6-8-16(24-3)9-7-15/h6-9,11-12,17,20-22H,4-5,10H2,1-3H3/t17-,20?,21-/m0/s1.
What are the key properties of (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 339.50 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46367415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).