2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C21H33N3O5 — CID 135638870

IUPAC2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCCCN3CCN(C)CC3)CCOCC2)o1
InChIInChI=1S/C21H33N3O5/c1-16-14-17(25)19(27)20(29-16)21(4-12-28-13-5-21)15-18(26)22-6-3-7-24-10-8-23(2)9-11-24/h14,27H,3-13,15H2,1-2H3,(H,22,26)
InChIKeyIMTYLWONEURTCT-UHFFFAOYSA-N
MW407.51 g/mol
LogP0.85
Rot. Bonds7

About 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 135638870) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID135638870
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCc1cc(=O)c(O)c(C2(CC(=O)NCCCN3CCN(C)CC3)CCOCC2)o1
InChIInChI=1S/C21H33N3O5/c1-16-14-17(25)19(27)20(29-16)21(4-12-28-13-5-21)15-18(26)22-6-3-7-24-10-8-23(2)9-11-24/h14,27H,3-13,15H2,1-2H3,(H,22,26)
InChIKeyIMTYLWONEURTCT-UHFFFAOYSA-N
XLogP0.85
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 139029932
N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxobutanamide
CID 61251319
N,N'-bis(3-morpholin-4-ylpropyl)propanediamide
CID 21205309
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 45143531
N-[4-(4-methylpiperazin-1-yl)butyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55656769
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 135640522
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-(3-morpholin-4-ylpropyl)urea
CID 2811707
N-(3-morpholin-4-ylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174236933
2-(4-methylpyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 19526449
N-(3-morpholin-4-ylpropyl)butanamide
CID 4162480
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
2-(cyclopropylmethylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;trihydrochloride
CID 119901090

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 135638870) is 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NCCCN3CCN(C)CC3)CCOCC2)o1.
What is the InChIKey of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is IMTYLWONEURTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-16-14-17(25)19(27)20(29-16)21(4-12-28-13-5-21)15-18(26)22-6-3-7-24-10-8-23(2)9-11-24/h14,27H,3-13,15H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 407.51 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 135638870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).