3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C24H33N3O3 — CID 97007106

IUPAC3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc([C@@H]2CCCCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C24H33N3O3/c1-18-9-7-10-19(17-18)20-11-3-2-6-15-26(20)21(28)12-8-16-27-22(29)24(25-23(27)30)13-4-5-14-24/h7,9-10,17,20H,2-6,8,11-16H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyPFFGTBSDMVDMSF-FQEVSTJZSA-N
MW411.55 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 97007106) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID97007106
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cccc([C@@H]2CCCCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C24H33N3O3/c1-18-9-7-10-19(17-18)20-11-3-2-6-15-26(20)21(28)12-8-16-27-22(29)24(25-23(27)30)13-4-5-14-24/h7,9-10,17,20H,2-6,8,11-16H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyPFFGTBSDMVDMSF-FQEVSTJZSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
3-[3-oxo-3-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 56808494
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
3-[3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17408853
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
5,5-dimethyl-3-[4-oxo-4-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]butyl]imidazolidine-2,4-dione
CID 94117692

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 97007106) is 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cccc([C@@H]2CCCCCN2C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)c1.
What is the InChIKey of 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is PFFGTBSDMVDMSF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18-9-7-10-19(17-18)20-11-3-2-6-15-26(20)21(28)12-8-16-27-22(29)24(25-23(27)30)13-4-5-14-24/h7,9-10,17,20H,2-6,8,11-16H2,1H3,(H,25,30)/t20-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 411.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97007106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).