6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid

C28H24Cl3N3O6 — CID 160563241

IUPAC6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)CC1.O=C(O)c1c(Cl)ccc2nc(Cl)ccc12
InChIInChI=1S/C18H19ClN2O4.C10H5Cl2NO2/c1-2-25-18(24)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(19)16(12)17(22)23;11-6-2-3-7-5(9(6)10(14)15)1-4-8(12)13-7/h3-6,11H,2,7-10H2,1H3,(H,22,23);1-4H,(H,14,15)
InChIKeyQZPBSANROYIRJI-UHFFFAOYSA-N
MW604.87 g/mol
LogP6.61
Rot. Bonds5

About 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid

6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid (PubChem CID 160563241) has the molecular formula C28H24Cl3N3O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
PubChem CID160563241
Molecular FormulaC28H24Cl3N3O6
Molecular Weight604.87 g/mol
Exact Mass603.07
IUPAC Name6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
SMILESCCOC(=O)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)CC1.O=C(O)c1c(Cl)ccc2nc(Cl)ccc12
InChIInChI=1S/C18H19ClN2O4.C10H5Cl2NO2/c1-2-25-18(24)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(19)16(12)17(22)23;11-6-2-3-7-5(9(6)10(14)15)1-4-8(12)13-7/h3-6,11H,2,7-10H2,1H3,(H,22,23);1-4H,(H,14,15)
InChIKeyQZPBSANROYIRJI-UHFFFAOYSA-N
XLogP6.61
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid?
The IUPAC name of 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid (CID 160563241) is 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid?
The canonical SMILES for 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid is CCOC(=O)C1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)CC1.O=C(O)c1c(Cl)ccc2nc(Cl)ccc12.
What is the InChIKey of 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid?
The InChIKey is QZPBSANROYIRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.C10H5Cl2NO2/c1-2-25-18(24)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(19)16(12)17(22)23;11-6-2-3-7-5(9(6)10(14)15)1-4-8(12)13-7/h3-6,11H,2,7-10H2,1H3,(H,22,23);1-4H,(H,14,15).
What are the key properties of 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid?
6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid has a molecular weight of 604.87 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid is sourced from PubChem (CID 160563241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).