2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one

C24H31N3O2 — CID 143525655

IUPAC2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCN(CC)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2)C1
InChIInChI=1S/C24H31N3O2/c1-3-13-25(4-2)21-12-14-26(17-21)19-5-7-20(8-6-19)27-15-11-18-16-22(28)9-10-23(18)24(27)29/h5-10,16,21,28H,3-4,11-15,17H2,1-2H3
InChIKeyJUZNGEOYEWKRCC-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.91
Rot. Bonds6

About 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one

2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one (PubChem CID 143525655) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
PubChem CID143525655
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
SMILESCCCN(CC)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2)C1
InChIInChI=1S/C24H31N3O2/c1-3-13-25(4-2)21-12-14-26(17-21)19-5-7-20(8-6-19)27-15-11-18-16-22(28)9-10-23(18)24(27)29/h5-10,16,21,28H,3-4,11-15,17H2,1-2H3
InChIKeyJUZNGEOYEWKRCC-UHFFFAOYSA-N
XLogP3.91
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one (CID 143525655) is 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one is CCCN(CC)C1CCN(c2ccc(N3CCc4cc(O)ccc4C3=O)cc2)C1.
What is the InChIKey of 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is JUZNGEOYEWKRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-13-25(4-2)21-12-14-26(17-21)19-5-7-20(8-6-19)27-15-11-18-16-22(28)9-10-23(18)24(27)29/h5-10,16,21,28H,3-4,11-15,17H2,1-2H3.
What are the key properties of 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one?
2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143525655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).