3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C29H27N5O3 — CID 177123775

IUPAC3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCc1ccc2nc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)[nH]c2c1
InChIInChI=1S/C29H27N5O3/c1-16-5-7-21-22(15-16)31-29(30-21)33-13-11-17(12-14-33)18-6-8-23-26-19(18)3-2-4-20(26)28(37)34(23)24-9-10-25(35)32-27(24)36/h2-8,15,17,24H,9-14H2,1H3,(H,30,31)(H,32,35,36)
InChIKeyJAJALWPWCUMQSL-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.17
Rot. Bonds3

About 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 177123775) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID177123775
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCc1ccc2nc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)[nH]c2c1
InChIInChI=1S/C29H27N5O3/c1-16-5-7-21-22(15-16)31-29(30-21)33-13-11-17(12-14-33)18-6-8-23-26-19(18)3-2-4-20(26)28(37)34(23)24-9-10-25(35)32-27(24)36/h2-8,15,17,24H,9-14H2,1H3,(H,30,31)(H,32,35,36)
InChIKeyJAJALWPWCUMQSL-UHFFFAOYSA-N
XLogP4.17
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium [2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methanesulfonate
CID 177123853
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259378
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 167470913
3-(10-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)piperidine-2,6-dione
CID 163259237
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
3-(2-oxobenzo[cd]indol-1-yl)pyrrolidine-2,5-dione
CID 167009255

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 177123775) is 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is Cc1ccc2nc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)[nH]c2c1.
What is the InChIKey of 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is JAJALWPWCUMQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-16-5-7-21-22(15-16)31-29(30-21)33-13-11-17(12-14-33)18-6-8-23-26-19(18)3-2-4-20(26)28(37)34(23)24-9-10-25(35)32-27(24)36/h2-8,15,17,24H,9-14H2,1H3,(H,30,31)(H,32,35,36).
What are the key properties of 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 493.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177123775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).