(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

C26H33N3O2 — CID 93146333

IUPAC(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](CC(C)C)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C26H33N3O2/c1-19(2)17-23-25(31)29(18-21-7-5-4-6-8-21)26(27-23)13-15-28(16-14-26)24(30)22-11-9-20(3)10-12-22/h4-12,19,23,27H,13-18H2,1-3H3/t23-/m0/s1
InChIKeyMWVQKSSYOUSLLJ-QHCPKHFHSA-N
MW419.57 g/mol
LogP3.97
Rot. Bonds5

About (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93146333) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93146333
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N[C@@H](CC(C)C)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C26H33N3O2/c1-19(2)17-23-25(31)29(18-21-7-5-4-6-8-21)26(27-23)13-15-28(16-14-26)24(30)22-11-9-20(3)10-12-22/h4-12,19,23,27H,13-18H2,1-3H3/t23-/m0/s1
InChIKeyMWVQKSSYOUSLLJ-QHCPKHFHSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2R)-8-(3-fluorobenzoyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147524
8-(1,3-benzodioxole-5-carbonyl)-2-(2-methylpropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 51070903
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166062
(2R)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146100
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 87595185
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 93146333) is (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](CC(C)C)C(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is MWVQKSSYOUSLLJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19(2)17-23-25(31)29(18-21-7-5-4-6-8-21)26(27-23)13-15-28(16-14-26)24(30)22-11-9-20(3)10-12-22/h4-12,19,23,27H,13-18H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 419.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93146333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).