4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C25H32N4O4 — CID 167727973

IUPAC4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCC4CCC5(CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-20-5-4-19(22(31)28-20)29-23(32)18-3-1-2-17(21(18)24(29)33)15-27-14-16-6-8-25(9-7-16)10-12-26-13-11-25/h1-3,16,19,26-27H,4-15H2,(H,28,30,31)
InChIKeyNKCTUMLZEFCYHH-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.74
Rot. Bonds5

About 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167727973) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167727973
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCC4CCC5(CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-20-5-4-19(22(31)28-20)29-23(32)18-3-1-2-17(21(18)24(29)33)15-27-14-16-6-8-25(9-7-16)10-12-26-13-11-25/h1-3,16,19,26-27H,4-15H2,(H,28,30,31)
InChIKeyNKCTUMLZEFCYHH-UHFFFAOYSA-N
XLogP1.74
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-azaspiro[4.5]decan-8-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725877
4-[[(4-cyclobutylpiperidin-4-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740870
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(hydroxymethyl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167738667
2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(4-hydroxypiperidin-4-yl)cyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167741601
4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724642
2-(2,6-dioxopiperidin-3-yl)-4-[[(3-methylpiperidin-4-yl)methylamino]methyl]isoindole-1,3-dione
CID 167716781
4-[(4-azabicyclo[5.1.0]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721124
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
4-[[(3-amino-2,2-dimethylcyclobutyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732341
4-[[[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723597
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135

Frequently Asked Questions

What is the IUPAC name of 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167727973) is 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNCC4CCC5(CCNCC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NKCTUMLZEFCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-20-5-4-19(22(31)28-20)29-23(32)18-3-1-2-17(21(18)24(29)33)15-27-14-16-6-8-25(9-7-16)10-12-26-13-11-25/h1-3,16,19,26-27H,4-15H2,(H,28,30,31).
What are the key properties of 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 452.56 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167727973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).