(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone

C23H29N3O3 — CID 24891721

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(N4CCN(C)CC4)c3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-15(2)17-11-18(22(28)12-21(17)27)23(29)26-13-16-5-4-6-20(19(16)14-26)25-9-7-24(3)8-10-25/h4-6,11-12,15,27-28H,7-10,13-14H2,1-3H3
InChIKeyBHIGZZZLNMKWKD-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.13
Rot. Bonds3

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 24891721) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID24891721
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(N4CCN(C)CC4)c3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-15(2)17-11-18(22(28)12-21(17)27)23(29)26-13-16-5-4-6-20(19(16)14-26)25-9-7-24(3)8-10-25/h4-6,11-12,15,27-28H,7-10,13-14H2,1-3H3
InChIKeyBHIGZZZLNMKWKD-UHFFFAOYSA-N
XLogP3.13
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 24891721) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3cccc(N4CCN(C)CC4)c3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is BHIGZZZLNMKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15(2)17-11-18(22(28)12-21(17)27)23(29)26-13-16-5-4-6-20(19(16)14-26)25-9-7-24(3)8-10-25/h4-6,11-12,15,27-28H,7-10,13-14H2,1-3H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 24891721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).