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

C24H31N3O3 — CID 11955721

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H31N3O3/c1-15(2)20-11-21(23(29)12-22(20)28)24(30)27-13-16-4-5-19(10-17(16)14-27)25-18-6-8-26(3)9-7-18/h4-5,10-12,15,18,25,28-29H,6-9,13-14H2,1-3H3
InChIKeyHIIKFACAQJEYEI-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.88
Rot. Bonds4

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11955721) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11955721
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H31N3O3/c1-15(2)20-11-21(23(29)12-22(20)28)24(30)27-13-16-4-5-19(10-17(16)14-27)25-18-6-8-26(3)9-7-18/h4-5,10-12,15,18,25,28-29H,6-9,13-14H2,1-3H3
InChIKeyHIIKFACAQJEYEI-UHFFFAOYSA-N
XLogP3.88
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone (CID 11955721) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is HIIKFACAQJEYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)20-11-21(23(29)12-22(20)28)24(30)27-13-16-4-5-19(10-17(16)14-27)25-18-6-8-26(3)9-7-18/h4-5,10-12,15,18,25,28-29H,6-9,13-14H2,1-3H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 409.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 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-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).