3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal

C27H31N3O5 — CID 163259384

IUPAC3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal
SMILESCOC1(CC(C)(C)C=O)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C27H31N3O5/c1-26(2,16-31)15-27(35-3)9-11-29(12-10-27)18-13-17-5-4-6-20-23(17)19(14-18)25(34)30(20)21-7-8-22(32)28-24(21)33/h4-6,13-14,16,21H,7-12,15H2,1-3H3,(H,28,32,33)
InChIKeyNNCUPNXIVINLNC-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.21
Rot. Bonds6

About 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal

3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal (PubChem CID 163259384) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal
PubChem CID163259384
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal
SMILESCOC1(CC(C)(C)C=O)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C27H31N3O5/c1-26(2,16-31)15-27(35-3)9-11-29(12-10-27)18-13-17-5-4-6-20-23(17)19(14-18)25(34)30(20)21-7-8-22(32)28-24(21)33/h4-6,13-14,16,21H,7-12,15H2,1-3H3,(H,28,32,33)
InChIKeyNNCUPNXIVINLNC-UHFFFAOYSA-N
XLogP3.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-fluoropiperidin-4-yl]-2-methylpropanoic acid
CID 163259082
3-(4-methylsulfonyl-2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 167009203
tert-butyl N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]prop-2-enyl]carbamate
CID 177280230
3-[2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259374
tert-butyl N-[3-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]propyl]carbamate
CID 177280181
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166113555
2-(2,6-dioxopiperidin-3-yl)-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),7,9-tetraene-3,6-dione
CID 163258710
3-(2-oxobenzo[cd]indol-1-yl)pyrrolidine-2,5-dione
CID 167009255
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-(4-methyl-9-oxo-4,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaen-10-yl)piperidine-2,6-dione
CID 170415929
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal?
The IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal (CID 163259384) is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal is COC1(CC(C)(C)C=O)CCN(c2cc3c4c(cccc4c2)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal?
The InChIKey is NNCUPNXIVINLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-26(2,16-31)15-27(35-3)9-11-29(12-10-27)18-13-17-5-4-6-20-23(17)19(14-18)25(34)30(20)21-7-8-22(32)28-24(21)33/h4-6,13-14,16,21H,7-12,15H2,1-3H3,(H,28,32,33).
What are the key properties of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal?
3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal has a molecular weight of 477.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-4-yl]-4-methoxypiperidin-4-yl]-2,2-dimethylpropanal is sourced from PubChem (CID 163259384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).