1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

C21H30N4O3+2 — CID 7116916

IUPAC1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C21H28N4O3/c22-20(28)21(24-11-5-2-6-12-24)9-13-23(14-10-21)17-15-18(26)25(19(17)27)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H2,22,28)/p+2/t17-/m0/s1
InChIKeyFCIRMWMAFGVSGD-KRWDZBQOSA-P
MW386.50 g/mol
LogP-1.71
Rot. Bonds4

About 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide

1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (PubChem CID 7116916) has the molecular formula C21H30N4O3+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
PubChem CID7116916
Molecular FormulaC21H30N4O3+2
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
SMILESNC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C21H28N4O3/c22-20(28)21(24-11-5-2-6-12-24)9-13-23(14-10-21)17-15-18(26)25(19(17)27)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H2,22,28)/p+2/t17-/m0/s1
InChIKeyFCIRMWMAFGVSGD-KRWDZBQOSA-P
XLogP-1.71
TPSA89.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7332528
1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7126781
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 7288951
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperidin-1-ium-3-carboxamide
CID 5043904
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
N-[4-[(3R)-2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl]phenyl]acetamide
CID 6923629
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
ethyl 4-(2,5-dioxo-3-piperidin-1-ium-1-ylpyrrolidin-1-yl)benzoate
CID 4078175
(3S)-1-(4-fluorophenyl)-3-(4-oxo-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl)pyrrolidine-2,5-dione
CID 7306504

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide (CID 7116916) is 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is NC(=O)C1([NH+]2CCCCC2)CC[NH+]([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
The InChIKey is FCIRMWMAFGVSGD-KRWDZBQOSA-P. The full InChI is InChI=1S/C21H28N4O3/c22-20(28)21(24-11-5-2-6-12-24)9-13-23(14-10-21)17-15-18(26)25(19(17)27)16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H2,22,28)/p+2/t17-/m0/s1.
What are the key properties of 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide?
1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of -1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7116916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).