2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile

C28H29N5O3 — CID 169311410

IUPAC2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)CN(c1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C28H29N5O3/c29-14-19-4-1-2-5-20(19)15-31-12-10-28(11-13-31)17-32(18-28)23-7-3-6-21-22(23)16-33(27(21)36)24-8-9-25(34)30-26(24)35/h1-7,24H,8-13,15-18H2,(H,30,34,35)
InChIKeyAOYIETBCLIFALX-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.42
Rot. Bonds4

About 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile

2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile (PubChem CID 169311410) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile
PubChem CID169311410
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)CN(c1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C28H29N5O3/c29-14-19-4-1-2-5-20(19)15-31-12-10-28(11-13-31)17-32(18-28)23-7-3-6-21-22(23)16-33(27(21)36)24-8-9-25(34)30-26(24)35/h1-7,24H,8-13,15-18H2,(H,30,34,35)
InChIKeyAOYIETBCLIFALX-UHFFFAOYSA-N
XLogP2.42
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[7-[(3-benzhydryl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829209
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-(2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718320
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740662
3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
CID 159539000
3-[7-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738897
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[3-oxo-7-(piperazin-4-ium-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;2,2,2-trifluoroacetate
CID 145401176

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile (CID 169311410) is 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC2(CC1)CN(c1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The InChIKey is AOYIETBCLIFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c29-14-19-4-1-2-5-20(19)15-31-12-10-28(11-13-31)17-32(18-28)23-7-3-6-21-22(23)16-33(27(21)36)24-8-9-25(34)30-26(24)35/h1-7,24H,8-13,15-18H2,(H,30,34,35).
What are the key properties of 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile has a molecular weight of 483.57 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]benzonitrile is sourced from PubChem (CID 169311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).