3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H33N5O4 — CID 167734234

IUPAC3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCCCC(=O)N1CCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C24H33N5O4/c1-25-11-3-6-21(31)28-12-9-18(10-13-28)26-14-16-4-2-5-17-15-29(24(33)22(16)17)19-7-8-20(30)27-23(19)32/h2,4-5,18-19,25-26H,3,6-15H2,1H3,(H,27,30,32)
InChIKeyNMYVRUZRUVMZCH-UHFFFAOYSA-N
MW455.56 g/mol
LogP0.53
Rot. Bonds8

About 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734234) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734234
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCCCC(=O)N1CCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C24H33N5O4/c1-25-11-3-6-21(31)28-12-9-18(10-13-28)26-14-16-4-2-5-17-15-29(24(33)22(16)17)19-7-8-20(30)27-23(19)32/h2,4-5,18-19,25-26H,3,6-15H2,1H3,(H,27,30,32)
InChIKeyNMYVRUZRUVMZCH-UHFFFAOYSA-N
XLogP0.53
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714655
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[(3-aminocyclopentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739245
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728509
3-[4-[[3-(ethylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729479
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714727
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852
3-[4-[[(3-amino-2,2-dimethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735757

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734234) is 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNCCCC(=O)N1CCC(NCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NMYVRUZRUVMZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-25-11-3-6-21(31)28-12-9-18(10-13-28)26-14-16-4-2-5-17-15-29(24(33)22(16)17)19-7-8-20(30)27-23(19)32/h2,4-5,18-19,25-26H,3,6-15H2,1H3,(H,27,30,32).
What are the key properties of 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.56 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[1-[4-(methylamino)butanoyl]piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).