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

C22H20ClN5O3 — CID 46199341

IUPAC3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc2[nH]c(NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2cc1Cl
InChIInChI=1S/C22H20ClN5O3/c1-11-6-16-17(8-15(11)23)26-22(25-16)24-9-12-2-3-14-13(7-12)10-28(21(14)31)18-4-5-19(29)27-20(18)30/h2-3,6-8,18H,4-5,9-10H2,1H3,(H2,24,25,26)(H,27,29,30)
InChIKeyKZELLDASKZJMTO-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.90
Rot. Bonds4

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

3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 46199341) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID46199341
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc2[nH]c(NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2cc1Cl
InChIInChI=1S/C22H20ClN5O3/c1-11-6-16-17(8-15(11)23)26-22(25-16)24-9-12-2-3-14-13(7-12)10-28(21(14)31)18-4-5-19(29)27-20(18)30/h2-3,6-8,18H,4-5,9-10H2,1H3,(H2,24,25,26)(H,27,29,30)
InChIKeyKZELLDASKZJMTO-UHFFFAOYSA-N
XLogP2.90
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 46199341) is 3-[6-[[(5-chloro-6-methyl-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-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc2[nH]c(NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc2cc1Cl.
What is the InChIKey of 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KZELLDASKZJMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-11-6-16-17(8-15(11)23)26-22(25-16)24-9-12-2-3-14-13(7-12)10-28(21(14)31)18-4-5-19(29)27-20(18)30/h2-3,6-8,18H,4-5,9-10H2,1H3,(H2,24,25,26)(H,27,29,30).
What are the key properties of 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 437.89 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(5-chloro-6-methyl-1H-benzimidazol-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 46199341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).