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

C24H26N4O4 — CID 108545916

IUPAC2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O4/c1-24(2,3)28-21(30)17-9-8-16(15-18(17)22(28)31)20(29)26-11-6-12-27(14-13-26)23(32)19-7-4-5-10-25-19/h4-5,7-10,15H,6,11-14H2,1-3H3
InChIKeyZFAFLRRRJOTVQZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.46
Rot. Bonds2

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

2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545916) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545916
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2C1=O
InChIInChI=1S/C24H26N4O4/c1-24(2,3)28-21(30)17-9-8-16(15-18(17)22(28)31)20(29)26-11-6-12-27(14-13-26)23(32)19-7-4-5-10-25-19/h4-5,7-10,15H,6,11-14H2,1-3H3
InChIKeyZFAFLRRRJOTVQZ-UHFFFAOYSA-N
XLogP2.46
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.46
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

2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545919
2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545907
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534722
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
N-tert-butyl-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813237
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
[4-(pyridine-2-carbonyl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 38786418
(2-methyl-1,3-benzoxazol-6-yl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816041
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545916) is 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccccn4)CC3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is ZFAFLRRRJOTVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24(2,3)28-21(30)17-9-8-16(15-18(17)22(28)31)20(29)26-11-6-12-27(14-13-26)23(32)19-7-4-5-10-25-19/h4-5,7-10,15H,6,11-14H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 434.50 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).