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

C19H20ClNO2 — CID 92878413

IUPAC(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C19H20ClNO2/c1-22-14-7-4-12(5-8-14)18-15-3-2-10-23-19(15)16-11-13(20)6-9-17(16)21-18/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18+,19-/m0/s1
InChIKeyCLYRUNAEUHOGJD-IPELMVKDSA-N
MW329.83 g/mol
LogP4.98
Rot. Bonds2

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

(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 92878413) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID92878413
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C19H20ClNO2/c1-22-14-7-4-12(5-8-14)18-15-3-2-10-23-19(15)16-11-13(20)6-9-17(16)21-18/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18+,19-/m0/s1
InChIKeyCLYRUNAEUHOGJD-IPELMVKDSA-N
XLogP4.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4aS,5S,10bS)-5-(4-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261685
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 46367352
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
(4aR,5R,10bR)-5-(5-bromo-2-methoxyphenyl)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 126196804
3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143070065
(3aS,4R,9bS)-8-chloro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 10541164
(3aS,4R,9bS)-4-(4-fluorophenyl)-8-methoxy-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11543938
(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 26367808
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(3aR,4R,9bR)-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 101231058
5-(4-ethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912690

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 92878413) is (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1.
What is the InChIKey of (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CLYRUNAEUHOGJD-IPELMVKDSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-22-14-7-4-12(5-8-14)18-15-3-2-10-23-19(15)16-11-13(20)6-9-17(16)21-18/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18+,19-/m0/s1.
What are the key properties of (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 329.83 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 92878413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).