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

C24H30N2O3 — CID 24891186

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H30N2O3/c1-16(2)20-11-21(23(28)12-22(20)27)24(29)26-14-18-7-6-17(10-19(18)15-26)13-25-8-4-3-5-9-25/h6-7,10-12,16,27-28H,3-5,8-9,13-15H2,1-2H3
InChIKeyAFCDQRNSLCTCHH-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.36
Rot. Bonds4

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 24891186) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID24891186
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H30N2O3/c1-16(2)20-11-21(23(28)12-22(20)27)24(29)26-14-18-7-6-17(10-19(18)15-26)13-25-8-4-3-5-9-25/h6-7,10-12,16,27-28H,3-5,8-9,13-15H2,1-2H3
InChIKeyAFCDQRNSLCTCHH-UHFFFAOYSA-N
XLogP4.36
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 24891186) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is AFCDQRNSLCTCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16(2)20-11-21(23(28)12-22(20)27)24(29)26-14-18-7-6-17(10-19(18)15-26)13-25-8-4-3-5-9-25/h6-7,10-12,16,27-28H,3-5,8-9,13-15H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 24891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).