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

C19H20BrNO — CID 46367369

IUPAC(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C19H20BrNO/c1-12-4-9-17-16(11-12)19-15(3-2-10-22-19)18(21-17)13-5-7-14(20)8-6-13/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18?,19-/m0/s1
InChIKeyLSJUUSAXJJEGLD-GZMMRYBBSA-N
MW358.28 g/mol
LogP5.39
Rot. Bonds1

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

(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46367369) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46367369
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)cc1)N2
InChIInChI=1S/C19H20BrNO/c1-12-4-9-17-16(11-12)19-15(3-2-10-22-19)18(21-17)13-5-7-14(20)8-6-13/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18?,19-/m0/s1
InChIKeyLSJUUSAXJJEGLD-GZMMRYBBSA-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 (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46367369) is (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Cc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)cc1)N2.
What is the InChIKey of (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is LSJUUSAXJJEGLD-GZMMRYBBSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-12-4-9-17-16(11-12)19-15(3-2-10-22-19)18(21-17)13-5-7-14(20)8-6-13/h4-9,11,15,18-19,21H,2-3,10H2,1H3/t15-,18?,19-/m0/s1.
What are the key properties of (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-5-(4-bromophenyl)-9-methyl-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 (4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46367369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).