2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione

C21H27N3O3 — CID 9319960

IUPAC2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3ccccc3C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H27N3O3/c25-19(23-11-5-1-2-6-12-23)16-9-13-22(14-10-16)15-24-20(26)17-7-3-4-8-18(17)21(24)27/h3-4,7-8,16H,1-2,5-6,9-15H2
InChIKeyXHYMHFODSLESOA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.35
Rot. Bonds3

About 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione

2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 9319960) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
PubChem CID9319960
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C(C1CCN(CN2C(=O)c3ccccc3C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C21H27N3O3/c25-19(23-11-5-1-2-6-12-23)16-9-13-22(14-10-16)15-24-20(26)17-7-3-4-8-18(17)21(24)27/h3-4,7-8,16H,1-2,5-6,9-15H2
InChIKeyXHYMHFODSLESOA-UHFFFAOYSA-N
XLogP2.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5,6-dichloroisoindole-1,3-dione
CID 17479744
4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 35869396
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
(5R)-3-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9320030
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79030827
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79420634
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-4-carboxamide
CID 39903901
2-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 102959641
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione (CID 9319960) is 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione is O=C(C1CCN(CN2C(=O)c3ccccc3C2=O)CC1)N1CCCCCC1.
What is the InChIKey of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is XHYMHFODSLESOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19(23-11-5-1-2-6-12-23)16-9-13-22(14-10-16)15-24-20(26)17-7-3-4-8-18(17)21(24)27/h3-4,7-8,16H,1-2,5-6,9-15H2.
What are the key properties of 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione?
2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepane-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 9319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).