4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride

C22H31Cl2N3O3 — CID 171713333

IUPAC4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride
SMILESCCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-4-5-15(2)19-14-16(3)20(22(27)28-19)21(26)24-17-6-8-18(9-7-17)25-12-10-23-11-13-25;;/h6-9,14-15,23H,4-5,10-13H2,1-3H3,(H,24,26);2*1H
InChIKeyZMIOTGAIXQEQGL-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.36
Rot. Bonds6

About 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride

4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride (PubChem CID 171713333) has the molecular formula C22H31Cl2N3O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride
PubChem CID171713333
Molecular FormulaC22H31Cl2N3O3
Molecular Weight456.41 g/mol
Exact Mass455.17
IUPAC Name4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride
SMILESCCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-4-5-15(2)19-14-16(3)20(22(27)28-19)21(26)24-17-6-8-18(9-7-17)25-12-10-23-11-13-25;;/h6-9,14-15,23H,4-5,10-13H2,1-3H3,(H,24,26);2*1H
InChIKeyZMIOTGAIXQEQGL-UHFFFAOYSA-N
XLogP4.36
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.36
H-Bond Donors ≤ 52
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 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride?
The IUPAC name of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride (CID 171713333) is 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride.
What is the SMILES notation for 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride?
The canonical SMILES for 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride is CCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1.Cl.Cl.
What is the InChIKey of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride?
The InChIKey is ZMIOTGAIXQEQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.2ClH/c1-4-5-15(2)19-14-16(3)20(22(27)28-19)21(26)24-17-6-8-18(9-7-17)25-12-10-23-11-13-25;;/h6-9,14-15,23H,4-5,10-13H2,1-3H3,(H,24,26);2*1H.
What are the key properties of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride?
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride has a molecular weight of 456.41 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride is sourced from PubChem (CID 171713333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).