1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one

C26H31N3O6 — CID 3767502

IUPAC1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC2(CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2)CC1
InChIInChI=1S/C26H31N3O6/c30-25(7-4-14-33-21-5-2-1-3-6-21)28-12-9-26(10-13-28)8-11-27(18-26)17-20-15-23-24(35-19-34-23)16-22(20)29(31)32/h1-3,5-6,15-16H,4,7-14,17-19H2
InChIKeyNHGQTRRNJOVSTJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.00
Rot. Bonds8

About 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one

1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one (PubChem CID 3767502) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one
PubChem CID3767502
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCC2(CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2)CC1
InChIInChI=1S/C26H31N3O6/c30-25(7-4-14-33-21-5-2-1-3-6-21)28-12-9-26(10-13-28)8-11-27(18-26)17-20-15-23-24(35-19-34-23)16-22(20)29(31)32/h1-3,5-6,15-16H,4,7-14,17-19H2
InChIKeyNHGQTRRNJOVSTJ-UHFFFAOYSA-N
XLogP4.00
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one (CID 3767502) is 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1CCC2(CCN(Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2)CC1.
What is the InChIKey of 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one?
The InChIKey is NHGQTRRNJOVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c30-25(7-4-14-33-21-5-2-1-3-6-21)28-12-9-26(10-13-28)8-11-27(18-26)17-20-15-23-24(35-19-34-23)16-22(20)29(31)32/h1-3,5-6,15-16H,4,7-14,17-19H2.
What are the key properties of 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one?
1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one has a molecular weight of 481.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 3767502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).