2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate

C26H26Cl3N5O2 — CID 158633521

IUPAC2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(N)c(Cl)ccc3n2)CC1.Nc1c(Cl)ccc2nc(Cl)ccc12
InChIInChI=1S/C17H20ClN3O2.C9H6Cl2N2/c1-2-23-17(22)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(18)16(12)19;10-6-2-3-7-5(9(6)12)1-4-8(11)13-7/h3-6,11H,2,7-10,19H2,1H3;1-4H,12H2
InChIKeyHZMDQCMYWAILBP-UHFFFAOYSA-N
MW546.89 g/mol
LogP6.37
Rot. Bonds3

About 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate

2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate (PubChem CID 158633521) has the molecular formula C26H26Cl3N5O2 and a molecular weight of 546.89 g/mol. Its IUPAC name is 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate
PubChem CID158633521
Molecular FormulaC26H26Cl3N5O2
Molecular Weight546.89 g/mol
Exact Mass545.12
IUPAC Name2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(N)c(Cl)ccc3n2)CC1.Nc1c(Cl)ccc2nc(Cl)ccc12
InChIInChI=1S/C17H20ClN3O2.C9H6Cl2N2/c1-2-23-17(22)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(18)16(12)19;10-6-2-3-7-5(9(6)12)1-4-8(11)13-7/h3-6,11H,2,7-10,19H2,1H3;1-4H,12H2
InChIKeyHZMDQCMYWAILBP-UHFFFAOYSA-N
XLogP6.37
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate?
The IUPAC name of 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate (CID 158633521) is 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3c(N)c(Cl)ccc3n2)CC1.Nc1c(Cl)ccc2nc(Cl)ccc12.
What is the InChIKey of 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate?
The InChIKey is HZMDQCMYWAILBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.C9H6Cl2N2/c1-2-23-17(22)11-7-9-21(10-8-11)15-6-3-12-14(20-15)5-4-13(18)16(12)19;10-6-2-3-7-5(9(6)12)1-4-8(11)13-7/h3-6,11H,2,7-10,19H2,1H3;1-4H,12H2.
What are the key properties of 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate?
2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate has a molecular weight of 546.89 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloroquinolin-5-amine;ethyl 1-(5-amino-6-chloroquinolin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 158633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).