2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione

C22H24N2O2 — CID 71606440

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O2/c25-21-19-10-4-5-11-20(19)22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2
InChIKeyOUDQYWTZHJUUPG-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.51
Rot. Bonds6

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione

2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione (PubChem CID 71606440) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
PubChem CID71606440
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O2/c25-21-19-10-4-5-11-20(19)22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2
InChIKeyOUDQYWTZHJUUPG-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
1-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3H-indol-2-one
CID 118709740
(3aS,7aR)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10831039
1-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-3H-indol-2-one
CID 118709739
2-(3-bromopropyl)isoindole-1,3-dione;3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]isoindole-1,3-dione;1,2,3,4-tetrahydroisoquinoline
CID 161041409
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione (CID 71606440) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione?
The InChIKey is OUDQYWTZHJUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-21-19-10-4-5-11-20(19)22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2.
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione?
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione has a molecular weight of 348.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 71606440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).