N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide

C22H23ClN4O2 — CID 3216970

IUPACN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide
SMILESCCOc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCC3)cc2c1
InChIInChI=1S/C22H23ClN4O2/c1-2-29-18-7-8-19-15(12-18)11-16(21(23)26-19)14-27(17-5-3-4-6-17)22(28)20-13-24-9-10-25-20/h7-13,17H,2-6,14H2,1H3
InChIKeyXJFYWJTWXHNZPO-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.66
Rot. Bonds6

About N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide

N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide (PubChem CID 3216970) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide
PubChem CID3216970
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide
SMILESCCOc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCC3)cc2c1
InChIInChI=1S/C22H23ClN4O2/c1-2-29-18-7-8-19-15(12-18)11-16(21(23)26-19)14-27(17-5-3-4-6-17)22(28)20-13-24-9-10-25-20/h7-13,17H,2-6,14H2,1H3
InChIKeyXJFYWJTWXHNZPO-UHFFFAOYSA-N
XLogP4.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide (CID 3216970) is N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide is CCOc1ccc2nc(Cl)c(CN(C(=O)c3cnccn3)C3CCCC3)cc2c1.
What is the InChIKey of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide?
The InChIKey is XJFYWJTWXHNZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-2-29-18-7-8-19-15(12-18)11-16(21(23)26-19)14-27(17-5-3-4-6-17)22(28)20-13-24-9-10-25-20/h7-13,17H,2-6,14H2,1H3.
What are the key properties of N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide?
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-cyclopentylpyrazine-2-carboxamide is sourced from PubChem (CID 3216970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).