4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde

C27H37N5O4 — CID 170572951

IUPAC4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CCC4CCN(C=O)CC4)CC3)c21
InChIInChI=1S/C27H37N5O4/c1-29-25-21(3-2-4-22(25)32(27(29)36)23-7-8-24(34)28-26(23)35)17-30-13-9-19(10-14-30)5-6-20-11-15-31(18-33)16-12-20/h2-4,18-20,23H,5-17H2,1H3,(H,28,34,35)
InChIKeyRFRXCMTYRKUNTD-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.18
Rot. Bonds7

About 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 170572951) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde
PubChem CID170572951
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CCC4CCN(C=O)CC4)CC3)c21
InChIInChI=1S/C27H37N5O4/c1-29-25-21(3-2-4-22(25)32(27(29)36)23-7-8-24(34)28-26(23)35)17-30-13-9-19(10-14-30)5-6-20-11-15-31(18-33)16-12-20/h2-4,18-20,23H,5-17H2,1H3,(H,28,34,35)
InChIKeyRFRXCMTYRKUNTD-UHFFFAOYSA-N
XLogP2.18
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde with MolForge

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Related Compounds

3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-[3-methyl-2-oxo-4-[(4-piperidin-4-ylpiperazin-1-yl)methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320481
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethoxy)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 146599253
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
3-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177065282
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde (CID 170572951) is 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CCC4CCN(C=O)CC4)CC3)c21.
What is the InChIKey of 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde?
The InChIKey is RFRXCMTYRKUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-29-25-21(3-2-4-22(25)32(27(29)36)23-7-8-24(34)28-26(23)35)17-30-13-9-19(10-14-30)5-6-20-11-15-31(18-33)16-12-20/h2-4,18-20,23H,5-17H2,1H3,(H,28,34,35).
What are the key properties of 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde?
4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 495.62 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 170572951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).