(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20BrNO — CID 124678056

IUPAC(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H20BrNO/c1-2-23-15-9-6-13(7-10-15)20-17-5-3-4-16(17)18-12-14(21)8-11-19(18)22-20/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16-,17+,20+/m1/s1
InChIKeyPUFZSGPDRHCWDK-UWVAXJGDSA-N
MW370.29 g/mol
LogP5.67
Rot. Bonds3

About (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124678056) has the molecular formula C20H20BrNO and a molecular weight of 370.29 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID124678056
Molecular FormulaC20H20BrNO
Molecular Weight370.29 g/mol
Exact Mass369.07
IUPAC Name(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H20BrNO/c1-2-23-15-9-6-13(7-10-15)20-17-5-3-4-16(17)18-12-14(21)8-11-19(18)22-20/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16-,17+,20+/m1/s1
InChIKeyPUFZSGPDRHCWDK-UWVAXJGDSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17242150
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
4-(4-bromophenyl)-8-(3-methylbutoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236644
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17242286
4-(4-ethoxyphenyl)-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17242285
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 50813456
8-ethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243925
4-[(3aS,4R,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193525
N-[4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]benzamide
CID 17242304

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124678056) is (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is PUFZSGPDRHCWDK-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H20BrNO/c1-2-23-15-9-6-13(7-10-15)20-17-5-3-4-16(17)18-12-14(21)8-11-19(18)22-20/h3-4,6-12,16-17,20,22H,2,5H2,1H3/t16-,17+,20+/m1/s1.
What are the key properties of (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 370.29 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-bromo-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124678056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).