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

C21H24ClNO3 — CID 27261472

IUPAC(4aS,5S,10bS)-5-(3-chloro-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]23)cc(Cl)c1OC
InChIInChI=1S/C21H24ClNO3/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
InChIKeySAMQLRWUOSLIIC-KPOBHBOGSA-N
MW373.88 g/mol
LogP5.30
Rot. Bonds3

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

(4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 27261472) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID27261472
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(4aS,5S,10bS)-5-(3-chloro-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]23)cc(Cl)c1OC
InChIInChI=1S/C21H24ClNO3/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
InChIKeySAMQLRWUOSLIIC-KPOBHBOGSA-N
XLogP5.30
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50812240
5-(2-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912547
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,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367369
5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912797
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
5-(4-ethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912690
(3aS,9bS)-4-(3-bromo-4-methoxyphenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 46367426
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (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) is (4aS,5S,10bS)-5-(3-chloro-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,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-5-(3-chloro-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]23)cc(Cl)c1OC.
What is the InChIKey of (4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is SAMQLRWUOSLIIC-KPOBHBOGSA-N. The full InChI is InChI=1S/C21H24ClNO3/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,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 373.88 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 27261472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).