4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline

C24H33FN2O2 — CID 130345828

IUPAC4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(C1CC(F)C1)C1CCCC1=C2
InChIInChI=1S/C24H33FN2O2/c1-28-23-13-18-12-17-6-4-7-21(17)27(20-14-19(25)15-20)22(18)16-24(23)29-11-5-10-26-8-2-3-9-26/h12-13,16,19-21H,2-11,14-15H2,1H3
InChIKeyYHMZEQTWHBXXIH-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.82
Rot. Bonds7

About 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline

4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline (PubChem CID 130345828) has the molecular formula C24H33FN2O2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline.

Molecular Properties

Compound Name4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline
PubChem CID130345828
Molecular FormulaC24H33FN2O2
Molecular Weight400.54 g/mol
Exact Mass400.25
IUPAC Name4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline
SMILESCOc1cc2c(cc1OCCCN1CCCC1)N(C1CC(F)C1)C1CCCC1=C2
InChIInChI=1S/C24H33FN2O2/c1-28-23-13-18-12-17-6-4-7-21(17)27(20-14-19(25)15-20)22(18)16-24(23)29-11-5-10-26-8-2-3-9-26/h12-13,16,19-21H,2-11,14-15H2,1H3
InChIKeyYHMZEQTWHBXXIH-UHFFFAOYSA-N
XLogP4.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline?
The IUPAC name of 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline (CID 130345828) is 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline.
What is the SMILES notation for 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline?
The canonical SMILES for 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline is COc1cc2c(cc1OCCCN1CCCC1)N(C1CC(F)C1)C1CCCC1=C2.
What is the InChIKey of 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline?
The InChIKey is YHMZEQTWHBXXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O2/c1-28-23-13-18-12-17-6-4-7-21(17)27(20-14-19(25)15-20)22(18)16-24(23)29-11-5-10-26-8-2-3-9-26/h12-13,16,19-21H,2-11,14-15H2,1H3.
What are the key properties of 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline?
4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline has a molecular weight of 400.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorocyclobutyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,3a-tetrahydrocyclopenta[b]quinoline is sourced from PubChem (CID 130345828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).