4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid

C29H27N3O5 — CID 155195098

IUPAC4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(C6CCN(C(=O)O)CC6)cc5)ccc2c34)C(=O)N1
InChIInChI=1S/C29H27N3O5/c33-25-11-10-24(27(34)30-25)32-23-9-8-20(21-2-1-3-22(26(21)23)28(32)35)16-17-4-6-18(7-5-17)19-12-14-31(15-13-19)29(36)37/h1-9,19,24H,10-16H2,(H,36,37)(H,30,33,34)
InChIKeySUJMMBCSRCYDGO-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.05
Rot. Bonds4

About 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid

4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 155195098) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
PubChem CID155195098
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(C6CCN(C(=O)O)CC6)cc5)ccc2c34)C(=O)N1
InChIInChI=1S/C29H27N3O5/c33-25-11-10-24(27(34)30-25)32-23-9-8-20(21-2-1-3-22(26(21)23)28(32)35)16-17-4-6-18(7-5-17)19-12-14-31(15-13-19)29(36)37/h1-9,19,24H,10-16H2,(H,36,37)(H,30,33,34)
InChIKeySUJMMBCSRCYDGO-UHFFFAOYSA-N
XLogP4.05
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
CID 155195102
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
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
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
(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
(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
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155208106
3-[6-[[1-[1-(3-methyl-3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194778
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid (CID 155195098) is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid is O=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(C6CCN(C(=O)O)CC6)cc5)ccc2c34)C(=O)N1.
What is the InChIKey of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is SUJMMBCSRCYDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c33-25-11-10-24(27(34)30-25)32-23-9-8-20(21-2-1-3-22(26(21)23)28(32)35)16-17-4-6-18(7-5-17)19-12-14-31(15-13-19)29(36)37/h1-9,19,24H,10-16H2,(H,36,37)(H,30,33,34).
What are the key properties of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid?
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155195098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).