5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H26Cl2N2O3 — CID 11282335

IUPAC5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H26Cl2N2O3/c1-15-5-7-26(8-6-15)9-10-30-22-12-17(3-4-21(22)29-2)27-14-16-11-19(24)20(25)13-18(16)23(27)28/h3-4,11-13,15H,5-10,14H2,1-2H3
InChIKeyDOLGNZVJVHFJNZ-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.27
Rot. Bonds6

About 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11282335) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11282335
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H26Cl2N2O3/c1-15-5-7-26(8-6-15)9-10-30-22-12-17(3-4-21(22)29-2)27-14-16-11-19(24)20(25)13-18(16)23(27)28/h3-4,11-13,15H,5-10,14H2,1-2H3
InChIKeyDOLGNZVJVHFJNZ-UHFFFAOYSA-N
XLogP5.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11282335) is 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3cc(Cl)c(Cl)cc3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is DOLGNZVJVHFJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-15-5-7-26(8-6-15)9-10-30-22-12-17(3-4-21(22)29-2)27-14-16-11-19(24)20(25)13-18(16)23(27)28/h3-4,11-13,15H,5-10,14H2,1-2H3.
What are the key properties of 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 449.38 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11282335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).