(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C23H32N3O5+ — CID 7323394

IUPAC(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIInChI=1S/C23H31N3O5/c1-30-18-12-17(13-19(14-18)31-2)26-21(27)15-20(23(26)29)24-10-6-16(7-11-24)22(28)25-8-4-3-5-9-25/h12-14,16,20H,3-11,15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMGCBHOAIWLOOIV-FQEVSTJZSA-O
MW430.53 g/mol
LogP0.64
Rot. Bonds5

About (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7323394) has the molecular formula C23H32N3O5+ and a molecular weight of 430.53 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7323394
Molecular FormulaC23H32N3O5+
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIInChI=1S/C23H31N3O5/c1-30-18-12-17(13-19(14-18)31-2)26-21(27)15-20(23(26)29)24-10-6-16(7-11-24)22(28)25-8-4-3-5-9-25/h12-14,16,20H,3-11,15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyMGCBHOAIWLOOIV-FQEVSTJZSA-O
XLogP0.64
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326000
(3S)-1-ethyl-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326041
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6923106
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-1-(5-methyl-1,2-oxazol-3-yl)-3-[4-(morpholine-4-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978395
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7323394) is (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1.
What is the InChIKey of (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is MGCBHOAIWLOOIV-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H31N3O5/c1-30-18-12-17(13-19(14-18)31-2)26-21(27)15-20(23(26)29)24-10-6-16(7-11-24)22(28)25-8-4-3-5-9-25/h12-14,16,20H,3-11,15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 430.53 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7323394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).