1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione

C24H33N3O3 — CID 46957873

IUPAC1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cccc(C(=O)N3CCCCC3CN3CCCCCC3)c2)C1=O
InChIInChI=1S/C24H33N3O3/c1-18-15-22(28)27(23(18)29)20-11-8-9-19(16-20)24(30)26-14-7-4-10-21(26)17-25-12-5-2-3-6-13-25/h8-9,11,16,18,21H,2-7,10,12-15,17H2,1H3
InChIKeyJAHWVVIIDSJTOM-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.46
Rot. Bonds4

About 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione

1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 46957873) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID46957873
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2cccc(C(=O)N3CCCCC3CN3CCCCCC3)c2)C1=O
InChIInChI=1S/C24H33N3O3/c1-18-15-22(28)27(23(18)29)20-11-8-9-19(16-20)24(30)26-14-7-4-10-21(26)17-25-12-5-2-3-6-13-25/h8-9,11,16,18,21H,2-7,10,12-15,17H2,1H3
InChIKeyJAHWVVIIDSJTOM-UHFFFAOYSA-N
XLogP3.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.46
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

(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
(3R)-1-[3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 98132547
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-7-ylmethanone
CID 167959828
[3-(1-ethylpyrazol-4-yl)phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 126425029
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
[3-(6-amino-2-methyl-3-pyridinyl)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 126431094
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione (CID 46957873) is 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2cccc(C(=O)N3CCCCC3CN3CCCCCC3)c2)C1=O.
What is the InChIKey of 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is JAHWVVIIDSJTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18-15-22(28)27(23(18)29)20-11-8-9-19(16-20)24(30)26-14-7-4-10-21(26)17-25-12-5-2-3-6-13-25/h8-9,11,16,18,21H,2-7,10,12-15,17H2,1H3.
What are the key properties of 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione?
1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 411.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(azepan-1-ylmethyl)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 46957873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).