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

C22H29N3O3 — CID 170513264

IUPAC4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
SMILESCCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1
InChIInChI=1S/C22H29N3O3/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)
InChIKeyXBYFEVRWXHQIAU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.51
Rot. Bonds6

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

4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide (PubChem CID 170513264) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide.

Molecular Properties

Compound Name4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
PubChem CID170513264
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide
SMILESCCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1
InChIInChI=1S/C22H29N3O3/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)
InChIKeyXBYFEVRWXHQIAU-UHFFFAOYSA-N
XLogP3.51
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.51
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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Related Compounds

4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide;dihydrochloride
CID 171713333
N-[2-(3-hydroxycyclobutyl)ethyl]-4-methyl-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 170504979
4-methyl-N-[2-methyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-oxo-6-pentan-2-ylpyran-3-carboxamide
CID 170505762
4-methyl-2-oxo-6-pentan-2-yl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyran-3-carboxamide
CID 170502133
2-bromo-N-(4-piperazin-1-ylphenyl)propanamide
CID 57161707
methyl 2-[4-(4-methyl-2-oxo-6-pentan-2-ylpyran-3-carbonyl)piperazin-1-yl]acetate
CID 170505504
1,4,6-trimethyl-2-oxo-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 110862214
4-methyl-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]-6-pentan-2-ylpyran-2-one
CID 170507342
1-ethyl-1-methyl-3-(4-piperazin-1-ylphenyl)urea
CID 79159730
4-pent-1-enyl-N-(4-piperazin-1-ylphenyl)benzamide
CID 72581664
N-(4-butoxyphenyl)-4-methyl-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 170510382
N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 79160722

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?
The IUPAC name of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide (CID 170513264) is 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide.
What is the SMILES notation for 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide?
The canonical SMILES for 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide is CCCC(C)c1cc(C)c(C(=O)Nc2ccc(N3CCNCC3)cc2)c(=O)o1.
What is the InChIKey of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide?
The InChIKey is XBYFEVRWXHQIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/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).
What are the key properties of 4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide?
4-methyl-2-oxo-6-pentan-2-yl-N-(4-piperazin-1-ylphenyl)pyran-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 170513264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).