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

C21H24ClNO3 — CID 26367808

IUPAC(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@H]32)c1OC
InChIInChI=1S/C21H24ClNO3/c1-3-25-18-8-4-6-15(21(18)24-2)19-14-7-5-11-26-20(14)16-12-13(22)9-10-17(16)23-19/h4,6,8-10,12,14,19-20,23H,3,5,7,11H2,1-2H3/t14-,19+,20-/m0/s1
InChIKeySLJCRYGOHZMNDI-KPOBHBOGSA-N
MW373.88 g/mol
LogP5.38
Rot. Bonds4

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

(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 26367808) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID26367808
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@H]32)c1OC
InChIInChI=1S/C21H24ClNO3/c1-3-25-18-8-4-6-15(21(18)24-2)19-14-7-5-11-26-20(14)16-12-13(22)9-10-17(16)23-19/h4,6,8-10,12,14,19-20,23H,3,5,7,11H2,1-2H3/t14-,19+,20-/m0/s1
InChIKeySLJCRYGOHZMNDI-KPOBHBOGSA-N
XLogP5.38
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (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) is (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCOc1cccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3OCCC[C@H]32)c1OC.
What is the InChIKey of (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is SLJCRYGOHZMNDI-KPOBHBOGSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-3-25-18-8-4-6-15(21(18)24-2)19-14-7-5-11-26-20(14)16-12-13(22)9-10-17(16)23-19/h4,6,8-10,12,14,19-20,23H,3,5,7,11H2,1-2H3/t14-,19+,20-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 373.88 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 26367808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).