3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H17Cl2N5O3 — CID 46199340

IUPAC3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc5cc(Cl)c(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17Cl2N5O3/c22-13-6-15-16(7-14(13)23)26-21(25-15)24-8-10-1-2-12-11(5-10)9-28(20(12)31)17-3-4-18(29)27-19(17)30/h1-2,5-7,17H,3-4,8-9H2,(H2,24,25,26)(H,27,29,30)
InChIKeyPNRQJQPALVWREF-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.24
Rot. Bonds4

About 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 46199340) has the molecular formula C21H17Cl2N5O3 and a molecular weight of 458.31 g/mol. Its IUPAC name is 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID46199340
Molecular FormulaC21H17Cl2N5O3
Molecular Weight458.31 g/mol
Exact Mass457.07
IUPAC Name3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNc4nc5cc(Cl)c(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17Cl2N5O3/c22-13-6-15-16(7-14(13)23)26-21(25-15)24-8-10-1-2-12-11(5-10)9-28(20(12)31)17-3-4-18(29)27-19(17)30/h1-2,5-7,17H,3-4,8-9H2,(H2,24,25,26)(H,27,29,30)
InChIKeyPNRQJQPALVWREF-UHFFFAOYSA-N
XLogP3.24
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749
2,5-dichloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzenesulfonamide
CID 167773219
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[3-oxo-6-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737095
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[[4-(azetidin-3-yl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724906
3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718506
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 46199340) is 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNc4nc5cc(Cl)c(Cl)cc5[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PNRQJQPALVWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3/c22-13-6-15-16(7-14(13)23)26-21(25-15)24-8-10-1-2-12-11(5-10)9-28(20(12)31)17-3-4-18(29)27-19(17)30/h1-2,5-7,17H,3-4,8-9H2,(H2,24,25,26)(H,27,29,30).
What are the key properties of 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 458.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(5,6-dichloro-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 46199340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).