(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline

C21H23BrN2 — CID 46177185

IUPAC(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline
SMILESC=CC[C@@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C21H23BrN2/c1-2-6-19-17-11-12-24(14-15-7-4-3-5-8-15)21(17)18-13-16(22)9-10-20(18)23-19/h2-5,7-10,13,17,19,21,23H,1,6,11-12,14H2/t17-,19-,21-/m0/s1
InChIKeyTXFWWHBIHVHCNQ-CUWPLCDZSA-N
MW383.33 g/mol
LogP5.38
Rot. Bonds4

About (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline

(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline (PubChem CID 46177185) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline
PubChem CID46177185
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC Name(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline
SMILESC=CC[C@@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2Cc1ccccc1
InChIInChI=1S/C21H23BrN2/c1-2-6-19-17-11-12-24(14-15-7-4-3-5-8-15)21(17)18-13-16(22)9-10-20(18)23-19/h2-5,7-10,13,17,19,21,23H,1,6,11-12,14H2/t17-,19-,21-/m0/s1
InChIKeyTXFWWHBIHVHCNQ-CUWPLCDZSA-N
XLogP5.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline (CID 46177185) is (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline is C=CC[C@@H]1Nc2ccc(Br)cc2[C@@H]2[C@H]1CCN2Cc1ccccc1.
What is the InChIKey of (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline?
The InChIKey is TXFWWHBIHVHCNQ-CUWPLCDZSA-N. The full InChI is InChI=1S/C21H23BrN2/c1-2-6-19-17-11-12-24(14-15-7-4-3-5-8-15)21(17)18-13-16(22)9-10-20(18)23-19/h2-5,7-10,13,17,19,21,23H,1,6,11-12,14H2/t17-,19-,21-/m0/s1.
What are the key properties of (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline?
(3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline has a molecular weight of 383.33 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-1-benzyl-8-bromo-4-prop-2-enyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline is sourced from PubChem (CID 46177185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).