(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride

C23H29ClN2O4 — CID 66672602

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-15(2)19-10-20(22(27)11-21(19)26)23(28)25-13-17-4-3-16(9-18(17)14-25)12-24-5-7-29-8-6-24;/h3-4,9-11,15,26-27H,5-8,12-14H2,1-2H3;1H
InChIKeyPVEHZKZYXQZDBI-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.63
Rot. Bonds4

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride (PubChem CID 66672602) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
PubChem CID66672602
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O.Cl
InChIInChI=1S/C23H28N2O4.ClH/c1-15(2)19-10-20(22(27)11-21(19)26)23(28)25-13-17-4-3-16(9-18(17)14-25)12-24-5-7-29-8-6-24;/h3-4,9-11,15,26-27H,5-8,12-14H2,1-2H3;1H
InChIKeyPVEHZKZYXQZDBI-UHFFFAOYSA-N
XLogP3.63
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.63
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)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride (CID 66672602) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCOCC4)cc3C2)c(O)cc1O.Cl.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride?
The InChIKey is PVEHZKZYXQZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.ClH/c1-15(2)19-10-20(22(27)11-21(19)26)23(28)25-13-17-4-3-16(9-18(17)14-25)12-24-5-7-29-8-6-24;/h3-4,9-11,15,26-27H,5-8,12-14H2,1-2H3;1H.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 3.63, 4 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)-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone;hydrochloride is sourced from PubChem (CID 66672602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).