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

C24H18N2O4 — CID 155195102

IUPAC4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C24H18N2O4/c27-13-15-6-4-14(5-7-15)12-16-8-9-19-22-17(16)2-1-3-18(22)24(30)26(19)20-10-11-21(28)25-23(20)29/h1-9,13,20H,10-12H2,(H,25,28,29)
InChIKeyCQNXHYDJWUZHBD-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.01
Rot. Bonds4

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

4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde (PubChem CID 155195102) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
PubChem CID155195102
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
SMILESO=Cc1ccc(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C24H18N2O4/c27-13-15-6-4-14(5-7-15)12-16-8-9-19-22-17(16)2-1-3-18(22)24(30)26(19)20-10-11-21(28)25-23(20)29/h1-9,13,20H,10-12H2,(H,25,28,29)
InChIKeyCQNXHYDJWUZHBD-UHFFFAOYSA-N
XLogP3.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-[6-[[4-(4,7-diazaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 155194904
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
3-[6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194794
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710475

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde (CID 155195102) is 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde is O=Cc1ccc(Cc2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)cc1.
What is the InChIKey of 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde?
The InChIKey is CQNXHYDJWUZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-13-15-6-4-14(5-7-15)12-16-8-9-19-22-17(16)2-1-3-18(22)24(30)26(19)20-10-11-21(28)25-23(20)29/h1-9,13,20H,10-12H2,(H,25,28,29).
What are the key properties of 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde?
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde has a molecular weight of 398.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde is sourced from PubChem (CID 155195102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).