(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

C23H29N3O3 — CID 129121199

IUPAC(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-3-17-11-20(22(28)12-21(17)27)23(29)26-14-18-5-4-16(10-19(18)15-26)13-25-8-6-24(2)7-9-25/h4-5,10-12,27-28H,3,6-9,13-15H2,1-2H3
InChIKeyRWEIJPXRXLEWOG-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.56
Rot. Bonds4

About (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 129121199) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID129121199
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-3-17-11-20(22(28)12-21(17)27)23(29)26-14-18-5-4-16(10-19(18)15-26)13-25-8-6-24(2)7-9-25/h4-5,10-12,27-28H,3,6-9,13-15H2,1-2H3
InChIKeyRWEIJPXRXLEWOG-UHFFFAOYSA-N
XLogP2.56
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone (CID 129121199) is (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone is CCc1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is RWEIJPXRXLEWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-17-11-20(22(28)12-21(17)27)23(29)26-14-18-5-4-16(10-19(18)15-26)13-25-8-6-24(2)7-9-25/h4-5,10-12,27-28H,3,6-9,13-15H2,1-2H3.
What are the key properties of (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone?
(5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 129121199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).