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

C21H24ClNO2 — CID 92894445

IUPAC(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@H]32)cc1Cl
InChIInChI=1S/C21H24ClNO2/c1-12-9-13(2)19-16(10-12)21-15(5-4-8-25-21)20(23-19)14-6-7-18(24-3)17(22)11-14/h6-7,9-11,15,20-21,23H,4-5,8H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyAGRIZCCNJPVHPS-JHVJFLLYSA-N
MW357.88 g/mol
LogP5.60
Rot. Bonds2

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

(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 92894445) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID92894445
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@@H]2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@H]32)cc1Cl
InChIInChI=1S/C21H24ClNO2/c1-12-9-13(2)19-16(10-12)21-15(5-4-8-25-21)20(23-19)14-6-7-18(24-3)17(22)11-14/h6-7,9-11,15,20-21,23H,4-5,8H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyAGRIZCCNJPVHPS-JHVJFLLYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

5-(5-chloro-2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912674
5-(2-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912682
3-(7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 75553160
(4aS,10bS)-7,9-dimethyl-5-(4-methylsulfanylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367415
(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50812240
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,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261472
4-[(3aS,4R,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]-2-bromophenol
CID 92894491
2-(3-chloro-4-methoxyphenyl)oxan-3-amine
CID 79365514
4-[(4aS,5S,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-chlorophenol
CID 92878431
(4aS,5S,10bR)-7-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 124562887
(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (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) is (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc([C@@H]2Nc3c(C)cc(C)cc3[C@H]3OCCC[C@H]32)cc1Cl.
What is the InChIKey of (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is AGRIZCCNJPVHPS-JHVJFLLYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-12-9-13(2)19-16(10-12)21-15(5-4-8-25-21)20(23-19)14-6-7-18(24-3)17(22)11-14/h6-7,9-11,15,20-21,23H,4-5,8H2,1-3H3/t15-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 357.88 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(3-chloro-4-methoxyphenyl)-7,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 92894445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).