1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde

C24H29ClN2O2 — CID 174646770

About 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde

1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde (PubChem CID 174646770) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
• PubChem CID: 174646770
• Molecular Formula: C24H29ClN2O2
• Molecular Weight: 412.96 g/mol
• Exact Mass: 412.19
• IUPAC Name: 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde
• SMILES: C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(C=O)N2c1ccc(Cl)cc1
• InChI: InChI=1S/C24H29ClN2O2/c1-18-4-2-13-26(18)14-3-15-29-23-11-12-24-19(16-23)5-8-22(17-28)27(24)21-9-6-20(25)7-10-21/h6-7,9-12,16-18,22H,2-5,8,13-15H2,1H3/t18-,22?/m1/s1
• InChIKey: FULZBBNCTKOFRR-ZZWBGTBQSA-N
• XLogP: 5.24
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.96
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?

The IUPAC name of 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde (CID 174646770) is 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde.

What is the SMILES notation for 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?

The canonical SMILES for 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC(C=O)N2c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?

The InChIKey is FULZBBNCTKOFRR-ZZWBGTBQSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-18-4-2-13-26(18)14-3-15-29-23-11-12-24-19(16-23)5-8-22(17-28)27(24)21-9-6-20(25)7-10-21/h6-7,9-12,16-18,22H,2-5,8,13-15H2,1H3/t18-,22?/m1/s1.

What are the key properties of 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde?

1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde has a molecular weight of 412.96 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-3,4-dihydro-2H-quinoline-2-carbaldehyde is sourced from PubChem (CID 174646770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).