(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C20H24BrNOS — CID 58956366

IUPAC(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)s1)N2
InChIInChI=1S/C20H24BrNOS/c1-20(2,3)12-6-7-15-14(11-12)19-13(5-4-10-23-19)18(22-15)16-8-9-17(21)24-16/h6-9,11,13,18-19,22H,4-5,10H2,1-3H3/t13-,18?,19-/m0/s1
InChIKeyYAWCJUMRVDIAEM-IMWIMMFESA-N
MW406.39 g/mol
LogP6.44
Rot. Bonds1

About (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956366) has the molecular formula C20H24BrNOS and a molecular weight of 406.39 g/mol. Its IUPAC name is (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956366
Molecular FormulaC20H24BrNOS
Molecular Weight406.39 g/mol
Exact Mass405.08
IUPAC Name(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)s1)N2
InChIInChI=1S/C20H24BrNOS/c1-20(2,3)12-6-7-15-14(11-12)19-13(5-4-10-23-19)18(22-15)16-8-9-17(21)24-16/h6-9,11,13,18-19,22H,4-5,10H2,1-3H3/t13-,18?,19-/m0/s1
InChIKeyYAWCJUMRVDIAEM-IMWIMMFESA-N
XLogP6.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956366) is (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(Br)s1)N2.
What is the InChIKey of (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is YAWCJUMRVDIAEM-IMWIMMFESA-N. The full InChI is InChI=1S/C20H24BrNOS/c1-20(2,3)12-6-7-15-14(11-12)19-13(5-4-10-23-19)18(22-15)16-8-9-17(21)24-16/h6-9,11,13,18-19,22H,4-5,10H2,1-3H3/t13-,18?,19-/m0/s1.
What are the key properties of (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 406.39 g/mol, XLogP of 6.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).