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

C21H24BrNO — CID 58956397

IUPAC(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1Br)N2
InChIInChI=1S/C21H24BrNO/c1-13(2)14-9-10-19-17(12-14)21-16(7-5-11-24-21)20(23-19)15-6-3-4-8-18(15)22/h3-4,6,8-10,12-13,16,20-21,23H,5,7,11H2,1-2H3/t16-,20-,21-/m0/s1
InChIKeyOHOLEPGRDFKRFM-NDXORKPFSA-N
MW386.33 g/mol
LogP6.21
Rot. Bonds2

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

(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956397) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956397
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1Br)N2
InChIInChI=1S/C21H24BrNO/c1-13(2)14-9-10-19-17(12-14)21-16(7-5-11-24-21)20(23-19)15-6-3-4-8-18(15)22/h3-4,6,8-10,12-13,16,20-21,23H,5,7,11H2,1-2H3/t16-,20-,21-/m0/s1
InChIKeyOHOLEPGRDFKRFM-NDXORKPFSA-N
XLogP6.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-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)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956397) is (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1Br)N2.
What is the InChIKey of (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is OHOLEPGRDFKRFM-NDXORKPFSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-13(2)14-9-10-19-17(12-14)21-16(7-5-11-24-21)20(23-19)15-6-3-4-8-18(15)22/h3-4,6,8-10,12-13,16,20-21,23H,5,7,11H2,1-2H3/t16-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 386.33 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).