5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

C23H31N3O4 — CID 108544331

IUPAC5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-15(2)12-20(27)24-8-5-9-25(11-10-24)21(28)17-6-7-18-19(13-17)23(30)26(22(18)29)14-16(3)4/h6-7,13,15-16H,5,8-12,14H2,1-4H3
InChIKeyBUBYNFAQOCTOFU-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.66
Rot. Bonds5

About 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 108544331) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID108544331
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-15(2)12-20(27)24-8-5-9-25(11-10-24)21(28)17-6-7-18-19(13-17)23(30)26(22(18)29)14-16(3)4/h6-7,13,15-16H,5,8-12,14H2,1-4H3
InChIKeyBUBYNFAQOCTOFU-UHFFFAOYSA-N
XLogP2.66
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 108544331) is 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is CC(C)CC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1.
What is the InChIKey of 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is BUBYNFAQOCTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15(2)12-20(27)24-8-5-9-25(11-10-24)21(28)17-6-7-18-19(13-17)23(30)26(22(18)29)14-16(3)4/h6-7,13,15-16H,5,8-12,14H2,1-4H3.
What are the key properties of 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 108544331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).