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

C25H23BrN2O — CID 56641867

IUPAC(4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCn1c2ccccc2c2cc([C@@H]3Nc4ccc(Br)cc4[C@@H]4OCCC[C@H]34)ccc21
InChIInChI=1S/C25H23BrN2O/c1-28-22-7-3-2-5-17(22)19-13-15(8-11-23(19)28)24-18-6-4-12-29-25(18)20-14-16(26)9-10-21(20)27-24/h2-3,5,7-11,13-14,18,24-25,27H,4,6,12H2,1H3/t18-,24+,25-/m1/s1
InChIKeyQVNGINIDVBNNPO-AYCKEJKLSA-N
MW447.38 g/mol
LogP6.73
Rot. Bonds1

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

(4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 56641867) has the molecular formula C25H23BrN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID56641867
Molecular FormulaC25H23BrN2O
Molecular Weight447.38 g/mol
Exact Mass446.10
IUPAC Name(4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCn1c2ccccc2c2cc([C@@H]3Nc4ccc(Br)cc4[C@@H]4OCCC[C@H]34)ccc21
InChIInChI=1S/C25H23BrN2O/c1-28-22-7-3-2-5-17(22)19-13-15(8-11-23(19)28)24-18-6-4-12-29-25(18)20-14-16(26)9-10-21(20)27-24/h2-3,5,7-11,13-14,18,24-25,27H,4,6,12H2,1H3/t18-,24+,25-/m1/s1
InChIKeyQVNGINIDVBNNPO-AYCKEJKLSA-N
XLogP6.73
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-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 (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 56641867) is (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Cn1c2ccccc2c2cc([C@@H]3Nc4ccc(Br)cc4[C@@H]4OCCC[C@H]34)ccc21.
What is the InChIKey of (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is QVNGINIDVBNNPO-AYCKEJKLSA-N. The full InChI is InChI=1S/C25H23BrN2O/c1-28-22-7-3-2-5-17(22)19-13-15(8-11-23(19)28)24-18-6-4-12-29-25(18)20-14-16(26)9-10-21(20)27-24/h2-3,5,7-11,13-14,18,24-25,27H,4,6,12H2,1H3/t18-,24+,25-/m1/s1.
What are the key properties of (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 447.38 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-9-bromo-5-(9-methylcarbazol-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 56641867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).