(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione

C23H32N3O3+ — CID 7126455

IUPAC(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
SMILESO=C(C1CC[NH+]([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31N3O3/c27-21-16-20(23(29)26(21)17-18-8-4-3-5-9-18)24-14-10-19(11-15-24)22(28)25-12-6-1-2-7-13-25/h3-5,8-9,19-20H,1-2,6-7,10-17H2/p+1/t20-/m1/s1
InChIKeyWFMUUBWSHBHTTG-HXUWFJFHSA-O
MW398.53 g/mol
LogP1.01
Rot. Bonds4

About (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione

(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione (PubChem CID 7126455) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
PubChem CID7126455
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
SMILESO=C(C1CC[NH+]([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31N3O3/c27-21-16-20(23(29)26(21)17-18-8-4-3-5-9-18)24-14-10-19(11-15-24)22(28)25-12-6-1-2-7-13-25/h3-5,8-9,19-20H,1-2,6-7,10-17H2/p+1/t20-/m1/s1
InChIKeyWFMUUBWSHBHTTG-HXUWFJFHSA-O
XLogP1.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione with MolForge

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Related Compounds

(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
5-(azepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 110387635
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-phenylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7358149
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7323394
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione (CID 7126455) is (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione is O=C(C1CC[NH+]([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1)N1CCCCCC1.
What is the InChIKey of (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione?
The InChIKey is WFMUUBWSHBHTTG-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H31N3O3/c27-21-16-20(23(29)26(21)17-18-8-4-3-5-9-18)24-14-10-19(11-15-24)22(28)25-12-6-1-2-7-13-25/h3-5,8-9,19-20H,1-2,6-7,10-17H2/p+1/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione?
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione has a molecular weight of 398.53 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione is sourced from PubChem (CID 7126455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).