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

C23H29N3O3 — CID 11955766

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-14(2)19-10-20(22(28)11-21(19)27)23(29)26-12-15-3-4-18(9-16(15)13-26)25-17-5-7-24-8-6-17/h3-4,9-11,14,17,24-25,27-28H,5-8,12-13H2,1-2H3
InChIKeyZSOPJQACGPRLBY-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.54
Rot. Bonds4

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11955766) 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)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11955766
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-14(2)19-10-20(22(28)11-21(19)27)23(29)26-12-15-3-4-18(9-16(15)13-26)25-17-5-7-24-8-6-17/h3-4,9-11,14,17,24-25,27-28H,5-8,12-13H2,1-2H3
InChIKeyZSOPJQACGPRLBY-UHFFFAOYSA-N
XLogP3.54
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.54
H-Bond Donors ≤ 54
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-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone (CID 11955766) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCNCC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is ZSOPJQACGPRLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)19-10-20(22(28)11-21(19)27)23(29)26-12-15-3-4-18(9-16(15)13-26)25-17-5-7-24-8-6-17/h3-4,9-11,14,17,24-25,27-28H,5-8,12-13H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 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-(piperidin-4-ylamino)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11955766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).