(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C19H20BrNO — CID 129365866

IUPAC(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@@H]32)c1
InChIInChI=1S/C19H20BrNO/c1-12-4-2-5-13(10-12)18-15-6-3-9-22-19(15)16-11-14(20)7-8-17(16)21-18/h2,4-5,7-8,10-11,15,18-19,21H,3,6,9H2,1H3/t15-,18+,19+/m1/s1
InChIKeyMRZKWLTZYIIJDP-MNEFBYGVSA-N
MW358.28 g/mol
LogP5.39
Rot. Bonds1

About (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 129365866) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID129365866
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@@H]32)c1
InChIInChI=1S/C19H20BrNO/c1-12-4-2-5-13(10-12)18-15-6-3-9-22-19(15)16-11-14(20)7-8-17(16)21-18/h2,4-5,7-8,10-11,15,18-19,21H,3,6,9H2,1H3/t15-,18+,19+/m1/s1
InChIKeyMRZKWLTZYIIJDP-MNEFBYGVSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 129365866) is (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Cc1cccc([C@@H]2Nc3ccc(Br)cc3[C@H]3OCCC[C@@H]32)c1.
What is the InChIKey of (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is MRZKWLTZYIIJDP-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-12-4-2-5-13(10-12)18-15-6-3-9-22-19(15)16-11-14(20)7-8-17(16)21-18/h2,4-5,7-8,10-11,15,18-19,21H,3,6,9H2,1H3/t15-,18+,19+/m1/s1.
What are the key properties of (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 358.28 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 129365866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).