5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one

C29H39NO2 — CID 143822944

IUPAC5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one
SMILESCCN1C(c2ccc(C(C)(C)C)cc2)C(CCCCc2ccc(OC)cc2)C(=O)C12CC2
InChIInChI=1S/C29H39NO2/c1-6-30-26(22-13-15-23(16-14-22)28(2,3)4)25(27(31)29(30)19-20-29)10-8-7-9-21-11-17-24(32-5)18-12-21/h11-18,25-26H,6-10,19-20H2,1-5H3
InChIKeyGKLGNSUBTOYWMT-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.50
Rot. Bonds8

About 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one

5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one (PubChem CID 143822944) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one
PubChem CID143822944
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one
SMILESCCN1C(c2ccc(C(C)(C)C)cc2)C(CCCCc2ccc(OC)cc2)C(=O)C12CC2
InChIInChI=1S/C29H39NO2/c1-6-30-26(22-13-15-23(16-14-22)28(2,3)4)25(27(31)29(30)19-20-29)10-8-7-9-21-11-17-24(32-5)18-12-21/h11-18,25-26H,6-10,19-20H2,1-5H3
InChIKeyGKLGNSUBTOYWMT-UHFFFAOYSA-N
XLogP6.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one?
The IUPAC name of 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one (CID 143822944) is 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one is CCN1C(c2ccc(C(C)(C)C)cc2)C(CCCCc2ccc(OC)cc2)C(=O)C12CC2.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one?
The InChIKey is GKLGNSUBTOYWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-6-30-26(22-13-15-23(16-14-22)28(2,3)4)25(27(31)29(30)19-20-29)10-8-7-9-21-11-17-24(32-5)18-12-21/h11-18,25-26H,6-10,19-20H2,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one?
5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one has a molecular weight of 433.64 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-ethyl-6-[4-(4-methoxyphenyl)butyl]-4-azaspiro[2.4]heptan-7-one is sourced from PubChem (CID 143822944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).