6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate

C22H21ClN3O2- — CID 7453555

IUPAC6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate
SMILESCC1CCN(c2ccc(Nc3c(C(=O)[O-])cnc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C22H22ClN3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-21-18-12-15(23)2-7-20(18)24-13-19(21)22(27)28/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,27,28)/p-1
InChIKeyAHVJRMYAMNXJEA-UHFFFAOYSA-M
MW394.88 g/mol
LogP4.23
Rot. Bonds4

About 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate

6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate (PubChem CID 7453555) has the molecular formula C22H21ClN3O2- and a molecular weight of 394.88 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Name6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate
PubChem CID7453555
Molecular FormulaC22H21ClN3O2-
Molecular Weight394.88 g/mol
Exact Mass394.13
IUPAC Name6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate
SMILESCC1CCN(c2ccc(Nc3c(C(=O)[O-])cnc4ccc(Cl)cc34)cc2)CC1
InChIInChI=1S/C22H22ClN3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-21-18-12-15(23)2-7-20(18)24-13-19(21)22(27)28/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,27,28)/p-1
InChIKeyAHVJRMYAMNXJEA-UHFFFAOYSA-M
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate?
The IUPAC name of 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate (CID 7453555) is 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate?
The canonical SMILES for 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate is CC1CCN(c2ccc(Nc3c(C(=O)[O-])cnc4ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate?
The InChIKey is AHVJRMYAMNXJEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClN3O2/c1-14-8-10-26(11-9-14)17-5-3-16(4-6-17)25-21-18-12-15(23)2-7-20(18)24-13-19(21)22(27)28/h2-7,12-14H,8-11H2,1H3,(H,24,25)(H,27,28)/p-1.
What are the key properties of 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate?
6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 7453555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).