4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide

C21H25N5O3 — CID 110632508

IUPAC4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
SMILESCOc1ccc2nc(N3CCN(C(=O)NC4CCOCC4)CC3)c(C#N)cc2c1
InChIInChI=1S/C21H25N5O3/c1-28-18-2-3-19-15(13-18)12-16(14-22)20(24-19)25-6-8-26(9-7-25)21(27)23-17-4-10-29-11-5-17/h2-3,12-13,17H,4-11H2,1H3,(H,23,27)
InChIKeyUKVWREABSTVWDE-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.13
Rot. Bonds3

About 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide

4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide (PubChem CID 110632508) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
PubChem CID110632508
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide
SMILESCOc1ccc2nc(N3CCN(C(=O)NC4CCOCC4)CC3)c(C#N)cc2c1
InChIInChI=1S/C21H25N5O3/c1-28-18-2-3-19-15(13-18)12-16(14-22)20(24-19)25-6-8-26(9-7-25)21(27)23-17-4-10-29-11-5-17/h2-3,12-13,17H,4-11H2,1H3,(H,23,27)
InChIKeyUKVWREABSTVWDE-UHFFFAOYSA-N
XLogP2.13
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide (CID 110632508) is 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide is COc1ccc2nc(N3CCN(C(=O)NC4CCOCC4)CC3)c(C#N)cc2c1.
What is the InChIKey of 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide?
The InChIKey is UKVWREABSTVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-28-18-2-3-19-15(13-18)12-16(14-22)20(24-19)25-6-8-26(9-7-25)21(27)23-17-4-10-29-11-5-17/h2-3,12-13,17H,4-11H2,1H3,(H,23,27).
What are the key properties of 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide?
4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-6-methoxyquinolin-2-yl)-N-(oxan-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 110632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).