3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H25N3O6 — CID 72886292

IUPAC3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2cc(=O)c(OC)co2)C(=O)C12CCNCC2
InChIInChI=1S/C18H25N3O6/c1-25-9-3-8-21-17(24)20(16(23)18(21)4-6-19-7-5-18)11-13-10-14(22)15(26-2)12-27-13/h10,12,19H,3-9,11H2,1-2H3
InChIKeyAQZUTDDXQDVMAS-UHFFFAOYSA-N
MW379.41 g/mol
LogP0.57
Rot. Bonds7

About 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 72886292) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID72886292
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCCCN1C(=O)N(Cc2cc(=O)c(OC)co2)C(=O)C12CCNCC2
InChIInChI=1S/C18H25N3O6/c1-25-9-3-8-21-17(24)20(16(23)18(21)4-6-19-7-5-18)11-13-10-14(22)15(26-2)12-27-13/h10,12,19H,3-9,11H2,1-2H3
InChIKeyAQZUTDDXQDVMAS-UHFFFAOYSA-N
XLogP0.57
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 72886292) is 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCCN1C(=O)N(Cc2cc(=O)c(OC)co2)C(=O)C12CCNCC2.
What is the InChIKey of 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AQZUTDDXQDVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-25-9-3-8-21-17(24)20(16(23)18(21)4-6-19-7-5-18)11-13-10-14(22)15(26-2)12-27-13/h10,12,19H,3-9,11H2,1-2H3.
What are the key properties of 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 379.41 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 72886292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).