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

C24H26N4O4 — CID 108545802

IUPAC2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O4/c1-16(2)15-28-23(31)19-5-4-18(14-20(19)24(28)32)22(30)27-11-3-10-26(12-13-27)21(29)17-6-8-25-9-7-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyPHWQGWDFEBJZIS-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.32
Rot. Bonds4

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

2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545802) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545802
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O4/c1-16(2)15-28-23(31)19-5-4-18(14-20(19)24(28)32)22(30)27-11-3-10-26(12-13-27)21(29)17-6-8-25-9-7-17/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyPHWQGWDFEBJZIS-UHFFFAOYSA-N
XLogP2.32
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866
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
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
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
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
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 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545802) is 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is CC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccncc4)CC3)cc2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is PHWQGWDFEBJZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16(2)15-28-23(31)19-5-4-18(14-20(19)24(28)32)22(30)27-11-3-10-26(12-13-27)21(29)17-6-8-25-9-7-17/h4-9,14,16H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 434.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).