(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one

C27H36N2O — CID 143822946

IUPAC(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCc1ccc(CCN2C(=O)C3(CCCC3)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O/c1-5-20-8-10-21(11-9-20)16-19-29-24(28-27(25(29)30)17-6-7-18-27)22-12-14-23(15-13-22)26(2,3)4/h8-15,24,28H,5-7,16-19H2,1-4H3/t24-/m0/s1
InChIKeyPUVUYEPVDOCJRI-DEOSSOPVSA-N
MW404.60 g/mol
LogP5.53
Rot. Bonds5

About (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one

(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 143822946) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID143822946
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCCc1ccc(CCN2C(=O)C3(CCCC3)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H36N2O/c1-5-20-8-10-21(11-9-20)16-19-29-24(28-27(25(29)30)17-6-7-18-27)22-12-14-23(15-13-22)26(2,3)4/h8-15,24,28H,5-7,16-19H2,1-4H3/t24-/m0/s1
InChIKeyPUVUYEPVDOCJRI-DEOSSOPVSA-N
XLogP5.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-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

5-(4-tert-butylphenyl)-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83246689
5-(4-tert-butylphenyl)-6-methyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83261938
3-cyclopropyl-2-(4-ethylphenyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83244642
5-phenyl-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242074
6-(2-cyclopropylethyl)-5-(4-methylphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83268444
5-(4-propan-2-ylphenyl)-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83241982
6-ethyl-5-phenyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83239062
5-(4-fluorophenyl)-6-(2-methoxyethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83243144
2-(4-chlorophenyl)-3-(cyclopropylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 79827705
5-(3,4-difluorophenyl)-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242438
1-tert-butyl-4-ethylbenzene
CID 157359507
(2S)-2-(3-ethyl-1-methylpyrazol-4-yl)-3-propyl-1,3-diazaspiro[4.5]decan-4-one
CID 97157268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one (CID 143822946) is (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one is CCc1ccc(CCN2C(=O)C3(CCCC3)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is PUVUYEPVDOCJRI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O/c1-5-20-8-10-21(11-9-20)16-19-29-24(28-27(25(29)30)17-6-7-18-27)22-12-14-23(15-13-22)26(2,3)4/h8-15,24,28H,5-7,16-19H2,1-4H3/t24-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one?
(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 404.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 143822946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).