N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine

C22H23BrN2S — CID 145005224

About N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine

N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine (PubChem CID 145005224) has the molecular formula C22H23BrN2S and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine
• PubChem CID: 145005224
• Molecular Formula: C22H23BrN2S
• Molecular Weight: 427.41 g/mol
• Exact Mass: 426.08
• IUPAC Name: N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine
• SMILES: Brc1ccc(C2Nc3ccc(SNC4CCC4)cc3C3C=CCC32)cc1
• InChI: InChI=1S/C22H23BrN2S/c23-15-9-7-14(8-10-15)22-19-6-2-5-18(19)20-13-17(11-12-21(20)24-22)26-25-16-3-1-4-16/h2,5,7-13,16,18-19,22,24-25H,1,3-4,6H2
• InChIKey: PVMATAVXXRREHC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine?

The IUPAC name of N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine (CID 145005224) is N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine.

What is the SMILES notation for N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine?

The canonical SMILES for N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine is Brc1ccc(C2Nc3ccc(SNC4CCC4)cc3C3C=CCC32)cc1.

What is the InChIKey of N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine?

The InChIKey is PVMATAVXXRREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2S/c23-15-9-7-14(8-10-15)22-19-6-2-5-18(19)20-13-17(11-12-21(20)24-22)26-25-16-3-1-4-16/h2,5,7-13,16,18-19,22,24-25H,1,3-4,6H2.

What are the key properties of N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine?

N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine has a molecular weight of 427.41 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfanyl]cyclobutanamine is sourced from PubChem (CID 145005224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).