6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H26Cl2N2O3 — CID 11419526

IUPAC6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H26Cl2N2O3/c1-15-7-9-26(10-8-15)11-12-30-20-13-17(4-6-19(20)29-2)27-14-16-3-5-18(24)22(25)21(16)23(27)28/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyKNLMOIKUSVDDQM-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.27
Rot. Bonds6

About 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11419526) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11419526
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H26Cl2N2O3/c1-15-7-9-26(10-8-15)11-12-30-20-13-17(4-6-19(20)29-2)27-14-16-3-5-18(24)22(25)21(16)23(27)28/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyKNLMOIKUSVDDQM-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 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11419526) is 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3ccc(Cl)c(Cl)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is KNLMOIKUSVDDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-15-7-9-26(10-8-15)11-12-30-20-13-17(4-6-19(20)29-2)27-14-16-3-5-18(24)22(25)21(16)23(27)28/h3-6,13,15H,7-12,14H2,1-2H3.
What are the key properties of 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
6,7-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 6,7-dichloro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11419526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).