2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C20H24ClN3O4 — CID 171641289

IUPAC2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(ccc(N3CCC(C=O)CC3)c2Cl)C1=O
InChIInChI=1S/C20H24ClN3O4/c1-22-19(27)17(3-2-10-25)24-11-15-14(20(24)28)4-5-16(18(15)21)23-8-6-13(12-26)7-9-23/h4-5,10,12-13,17H,2-3,6-9,11H2,1H3,(H,22,27)
InChIKeyNIEBSQHJUQYCBZ-UHFFFAOYSA-N
MW405.88 g/mol
LogP1.80
Rot. Bonds7

About 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 171641289) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID171641289
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(ccc(N3CCC(C=O)CC3)c2Cl)C1=O
InChIInChI=1S/C20H24ClN3O4/c1-22-19(27)17(3-2-10-25)24-11-15-14(20(24)28)4-5-16(18(15)21)23-8-6-13(12-26)7-9-23/h4-5,10,12-13,17H,2-3,6-9,11H2,1H3,(H,22,27)
InChIKeyNIEBSQHJUQYCBZ-UHFFFAOYSA-N
XLogP1.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 171641289) is 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(ccc(N3CCC(C=O)CC3)c2Cl)C1=O.
What is the InChIKey of 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is NIEBSQHJUQYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-22-19(27)17(3-2-10-25)24-11-15-14(20(24)28)4-5-16(18(15)21)23-8-6-13(12-26)7-9-23/h4-5,10,12-13,17H,2-3,6-9,11H2,1H3,(H,22,27).
What are the key properties of 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 405.88 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-(4-formylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 171641289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).