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

C25H32N2O4 — CID 11955813

IUPAC[5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCNC4CCCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H32N2O4/c1-16(2)21-12-22(24(29)13-23(21)28)25(30)27-14-17-7-8-20(11-18(17)15-27)31-10-9-26-19-5-3-4-6-19/h7-8,11-13,16,19,26,28-29H,3-6,9-10,14-15H2,1-2H3
InChIKeyIVKPVAABBQNPCR-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.29
Rot. Bonds7

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

[5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 11955813) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID11955813
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCNC4CCCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H32N2O4/c1-16(2)21-12-22(24(29)13-23(21)28)25(30)27-14-17-7-8-20(11-18(17)15-27)31-10-9-26-19-5-3-4-6-19/h7-8,11-13,16,19,26,28-29H,3-6,9-10,14-15H2,1-2H3
InChIKeyIVKPVAABBQNPCR-UHFFFAOYSA-N
XLogP4.29
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 11955813) is [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(OCCNC4CCCC4)cc3C2)c(O)cc1O.
What is the InChIKey of [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is IVKPVAABBQNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16(2)21-12-22(24(29)13-23(21)28)25(30)27-14-17-7-8-20(11-18(17)15-27)31-10-9-26-19-5-3-4-6-19/h7-8,11-13,16,19,26,28-29H,3-6,9-10,14-15H2,1-2H3.
What are the key properties of [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
[5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 424.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 11955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).