9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline

C22H29ClN2 — CID 166669088

IUPAC9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline
SMILESCCc1cc2c(Cl)c3c(nc2cc1CCCCN1CCCC1)CCC3
InChIInChI=1S/C22H29ClN2/c1-2-16-14-19-21(24-20-10-7-9-18(20)22(19)23)15-17(16)8-3-4-11-25-12-5-6-13-25/h14-15H,2-13H2,1H3
InChIKeyWIBMPBRQFIFHSP-UHFFFAOYSA-N
MW356.94 g/mol
LogP5.36
Rot. Bonds6

About 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline

9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline (PubChem CID 166669088) has the molecular formula C22H29ClN2 and a molecular weight of 356.94 g/mol. Its IUPAC name is 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline.

Molecular Properties

Compound Name9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline
PubChem CID166669088
Molecular FormulaC22H29ClN2
Molecular Weight356.94 g/mol
Exact Mass356.20
IUPAC Name9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline
SMILESCCc1cc2c(Cl)c3c(nc2cc1CCCCN1CCCC1)CCC3
InChIInChI=1S/C22H29ClN2/c1-2-16-14-19-21(24-20-10-7-9-18(20)22(19)23)15-17(16)8-3-4-11-25-12-5-6-13-25/h14-15H,2-13H2,1H3
InChIKeyWIBMPBRQFIFHSP-UHFFFAOYSA-N
XLogP5.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline?
The IUPAC name of 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline (CID 166669088) is 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline.
What is the SMILES notation for 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline?
The canonical SMILES for 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline is CCc1cc2c(Cl)c3c(nc2cc1CCCCN1CCCC1)CCC3.
What is the InChIKey of 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline?
The InChIKey is WIBMPBRQFIFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2/c1-2-16-14-19-21(24-20-10-7-9-18(20)22(19)23)15-17(16)8-3-4-11-25-12-5-6-13-25/h14-15H,2-13H2,1H3.
What are the key properties of 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline?
9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline has a molecular weight of 356.94 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-ethyl-6-(4-pyrrolidin-1-ylbutyl)-2,3-dihydro-1H-cyclopenta[b]quinoline is sourced from PubChem (CID 166669088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).