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

C21H26N2O4 — CID 11955509

IUPAC[5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O
InChIInChI=1S/C21H26N2O4/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-4-5-16(8-15(14)12-23)27-7-3-6-22/h4-5,8-10,13,24-25H,3,6-7,11-12,22H2,1-2H3
InChIKeyDNIWSQGPKWTEIU-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.10
Rot. Bonds6

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

[5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 11955509) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID11955509
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O
InChIInChI=1S/C21H26N2O4/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-4-5-16(8-15(14)12-23)27-7-3-6-22/h4-5,8-10,13,24-25H,3,6-7,11-12,22H2,1-2H3
InChIKeyDNIWSQGPKWTEIU-UHFFFAOYSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.10
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-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 11955509) is [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN)cc3C2)c(O)cc1O.
What is the InChIKey of [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is DNIWSQGPKWTEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-4-5-16(8-15(14)12-23)27-7-3-6-22/h4-5,8-10,13,24-25H,3,6-7,11-12,22H2,1-2H3.
What are the key properties of [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
[5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 370.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 11955509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).