1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide

C21H33N3O4 — CID 170510655

IUPAC1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H33N3O4/c1-14(2)7-8-17-12-15(3)18(21(27)28-17)20(26)23-9-5-11-24-10-4-6-16(13-24)19(22)25/h12,14,16H,4-11,13H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyCXIJZRQNOSMFKT-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.85
Rot. Bonds9

About 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 170510655) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide
PubChem CID170510655
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)NCCCN1CCCC(C(N)=O)C1
InChIInChI=1S/C21H33N3O4/c1-14(2)7-8-17-12-15(3)18(21(27)28-17)20(26)23-9-5-11-24-10-4-6-16(13-24)19(22)25/h12,14,16H,4-11,13H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyCXIJZRQNOSMFKT-UHFFFAOYSA-N
XLogP1.85
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-oxo-6-pentan-2-yl-N-(4-pyrrolidin-1-ylbutyl)pyran-3-carboxamide
CID 170512627
4-methyl-6-(3-methylbutyl)-2-oxo-N-[(5-oxopyrrolidin-2-yl)methyl]pyran-3-carboxamide
CID 170512843
N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170512389
(3R)-1-[3-[[(2S)-2-methylpentanoyl]amino]propyl]piperidine-3-carboxamide
CID 100840842
(3R)-1-[3-[[(2R)-2-(2-methylpropoxy)propanoyl]amino]propyl]piperidine-3-carboxamide
CID 100856545
1-[3-(methylamino)propyl]piperidine-3-carboxamide
CID 61386237
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
CID 171387225
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170512638
1-[3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 109428450
1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111949581
(3S)-1-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 97438336

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide (CID 170510655) is 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide is Cc1cc(CCC(C)C)oc(=O)c1C(=O)NCCCN1CCCC(C(N)=O)C1.
What is the InChIKey of 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is CXIJZRQNOSMFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-14(2)7-8-17-12-15(3)18(21(27)28-17)20(26)23-9-5-11-24-10-4-6-16(13-24)19(22)25/h12,14,16H,4-11,13H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 170510655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).