2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide

C27H42N4O3 — CID 5220880

IUPAC2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide
SMILESCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCC(C)CC)CN2c1ccccc1
InChIInChI=1S/C27H42N4O3/c1-4-6-7-11-14-25(33)29-17-15-27(16-18-29)26(34)30(20-24(32)28-19-22(3)5-2)21-31(27)23-12-9-8-10-13-23/h8-10,12-13,22H,4-7,11,14-21H2,1-3H3,(H,28,32)
InChIKeyURXJBQVKICYXPH-UHFFFAOYSA-N
MW470.66 g/mol
LogP3.79
Rot. Bonds11

About 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide

2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide (PubChem CID 5220880) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide
PubChem CID5220880
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide
SMILESCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCC(C)CC)CN2c1ccccc1
InChIInChI=1S/C27H42N4O3/c1-4-6-7-11-14-25(33)29-17-15-27(16-18-29)26(34)30(20-24(32)28-19-22(3)5-2)21-31(27)23-12-9-8-10-13-23/h8-10,12-13,22H,4-7,11,14-21H2,1-3H3,(H,28,32)
InChIKeyURXJBQVKICYXPH-UHFFFAOYSA-N
XLogP3.79
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbutyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3638117
2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
CID 42770977
2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide
CID 4038360
N-(3-ethoxypropyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 42773681
N-(3-ethoxypropyl)-2-(8-hexanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 5131044
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3619702
N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 4266289
2-(8-butanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-butan-2-ylacetamide
CID 3666781
2-[8-(3,5-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
CID 4199118
N-(3,4-dimethylphenyl)-2-(8-nonanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3536256
2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(3,4-dimethylphenyl)acetamide
CID 4186547
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4115667

Frequently Asked Questions

What is the IUPAC name of 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide?
The IUPAC name of 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide (CID 5220880) is 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide.
What is the SMILES notation for 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide?
The canonical SMILES for 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide is CCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCC(C)CC)CN2c1ccccc1.
What is the InChIKey of 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide?
The InChIKey is URXJBQVKICYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-4-6-7-11-14-25(33)29-17-15-27(16-18-29)26(34)30(20-24(32)28-19-22(3)5-2)21-31(27)23-12-9-8-10-13-23/h8-10,12-13,22H,4-7,11,14-21H2,1-3H3,(H,28,32).
What are the key properties of 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide?
2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide has a molecular weight of 470.66 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 5220880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).