2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride

C25H33ClN4O2 — CID 25052824

IUPAC2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1cccc(N(C)C)c1)C2=O.Cl
InChIInChI=1S/C25H32N4O2.ClH/c1-17-13-21-22(14-18(17)2)25(31)29(20-8-6-7-19(15-20)26(3)4)23(21)16-24(30)28-11-9-27(5)10-12-28;/h6-8,13-15,23H,9-12,16H2,1-5H3;1H
InChIKeyVKEKGGZCTNOWIV-UHFFFAOYSA-N
MW457.02 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride

2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 25052824) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
PubChem CID25052824
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
SMILESCc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1cccc(N(C)C)c1)C2=O.Cl
InChIInChI=1S/C25H32N4O2.ClH/c1-17-13-21-22(14-18(17)2)25(31)29(20-8-6-7-19(15-20)26(3)4)23(21)16-24(30)28-11-9-27(5)10-12-28;/h6-8,13-15,23H,9-12,16H2,1-5H3;1H
InChIKeyVKEKGGZCTNOWIV-UHFFFAOYSA-N
XLogP3.66
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride (CID 25052824) is 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride is Cc1cc2c(cc1C)C(CC(=O)N1CCN(C)CC1)N(c1cccc(N(C)C)c1)C2=O.Cl.
What is the InChIKey of 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is VKEKGGZCTNOWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.ClH/c1-17-13-21-22(14-18(17)2)25(31)29(20-8-6-7-19(15-20)26(3)4)23(21)16-24(30)28-11-9-27(5)10-12-28;/h6-8,13-15,23H,9-12,16H2,1-5H3;1H.
What are the key properties of 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 457.02 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenyl]-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 25052824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).