3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H44N4O3 — CID 4115667

IUPAC3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(C)CC1)CN2c1ccccc1
InChIInChI=1S/C29H44N4O3/c1-3-4-5-6-10-13-26(34)31-20-16-29(17-21-31)28(36)32(23-33(29)25-11-8-7-9-12-25)22-27(35)30-18-14-24(2)15-19-30/h7-9,11-12,24H,3-6,10,13-23H2,1-2H3
InChIKeyAEZICEDUZYBOJE-UHFFFAOYSA-N
MW496.70 g/mol
LogP4.27
Rot. Bonds9

About 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 4115667) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID4115667
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC Name3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(C)CC1)CN2c1ccccc1
InChIInChI=1S/C29H44N4O3/c1-3-4-5-6-10-13-26(34)31-20-16-29(17-21-31)28(36)32(23-33(29)25-11-8-7-9-12-25)22-27(35)30-18-14-24(2)15-19-30/h7-9,11-12,24H,3-6,10,13-23H2,1-2H3
InChIKeyAEZICEDUZYBOJE-UHFFFAOYSA-N
XLogP4.27
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-pentanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4135445
8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-heptanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3619702
8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4163445
8-(2-methoxyacetyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42771946
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-(2-methylbutyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 3638117
2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-methylbutyl)acetamide
CID 5220880
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-naphthalen-1-yl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5173501
N-(4-fluorophenyl)-2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 4266289

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 4115667) is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(C)CC1)CN2c1ccccc1.
What is the InChIKey of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is AEZICEDUZYBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-3-4-5-6-10-13-26(34)31-20-16-29(17-21-31)28(36)32(23-33(29)25-11-8-7-9-12-25)22-27(35)30-18-14-24(2)15-19-30/h7-9,11-12,24H,3-6,10,13-23H2,1-2H3.
What are the key properties of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 496.70 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 4115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).