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

C32H42N4O3 — CID 42778583

IUPAC3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(Cc3ccccc3)CC1)CN2c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-3-25(2)30(38)34-20-16-32(17-21-34)31(39)35(24-36(32)28-12-8-5-9-13-28)23-29(37)33-18-14-27(15-19-33)22-26-10-6-4-7-11-26/h4-13,25,27H,3,14-24H2,1-2H3
InChIKeyQVBRGTVXQSBOMT-UHFFFAOYSA-N
MW530.71 g/mol
LogP4.18
Rot. Bonds7

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

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 42778583) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID42778583
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCCC(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(Cc3ccccc3)CC1)CN2c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-3-25(2)30(38)34-20-16-32(17-21-34)31(39)35(24-36(32)28-12-8-5-9-13-28)23-29(37)33-18-14-27(15-19-33)22-26-10-6-4-7-11-26/h4-13,25,27H,3,14-24H2,1-2H3
InChIKeyQVBRGTVXQSBOMT-UHFFFAOYSA-N
XLogP4.18
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3543105
bis(3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3-diazaspiro[4.5]decan-4-one);3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 91223642
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42772738
8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-pentanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4135445
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
N-benzyl-N-methyl-2-[4-oxo-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 5191624
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
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4115667
N-[(2R)-butan-2-yl]-2-[8-(2-methylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 7306751

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 42778583) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CCC(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCC(Cc3ccccc3)CC1)CN2c1ccccc1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is QVBRGTVXQSBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-3-25(2)30(38)34-20-16-32(17-21-34)31(39)35(24-36(32)28-12-8-5-9-13-28)23-29(37)33-18-14-27(15-19-33)22-26-10-6-4-7-11-26/h4-13,25,27H,3,14-24H2,1-2H3.
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 530.71 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(2-methylbutanoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 42778583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).