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

C23H27N3O3 — CID 71169164

IUPAC6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1c1ccc(N2CCC(N3CCC(O)C3)C2)cc1
InChIInChI=1S/C23H27N3O3/c27-20-5-6-22-16(13-20)7-12-26(23(22)29)18-3-1-17(2-4-18)24-10-8-19(14-24)25-11-9-21(28)15-25/h1-6,13,19,21,27-28H,7-12,14-15H2
InChIKeyHLKVSXLUAFMVME-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.24
Rot. Bonds3

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

6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 71169164) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID71169164
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(O)cc2CCN1c1ccc(N2CCC(N3CCC(O)C3)C2)cc1
InChIInChI=1S/C23H27N3O3/c27-20-5-6-22-16(13-20)7-12-26(23(22)29)18-3-1-17(2-4-18)24-10-8-19(14-24)25-11-9-21(28)15-25/h1-6,13,19,21,27-28H,7-12,14-15H2
InChIKeyHLKVSXLUAFMVME-UHFFFAOYSA-N
XLogP2.24
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzyl(2-hydroxyethyl)amino]phenyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 76329301
6-butoxy-2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 57916603
2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-6-(2-hydroxybutoxy)-3,4-dihydroisoquinolin-1-one
CID 57916615
2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-6-[(2R)-2-hydroxybutoxy]-3,4-dihydroisoquinolin-1-one
CID 57916619
2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-(4-hydroxy-2-methylbutan-2-yl)oxy-3,4-dihydroisoquinolin-1-one
CID 57916620
2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-(2-hydroxypentoxy)-3,4-dihydroisoquinolin-1-one
CID 57916630
6-(cyclopropylmethoxy)-2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 57916652
2-[4-[(5S)-7-(3-fluoropropyl)-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]-6-[(2S)-2-hydroxybutoxy]-3,4-dihydroisoquinolin-1-one
CID 57916681
2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-6-[(2S)-2-hydroxybutoxy]-3,4-dihydroisoquinolin-1-one
CID 57916693
2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-(2-hydroxyethoxy)-3,4-dihydroisoquinolin-1-one
CID 57916695
6-cyclopentyloxy-2-[3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 57916730
2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-6-(3-hydroxycyclopentyl)oxy-3,4-dihydroisoquinolin-1-one
CID 57916744

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 71169164) is 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(O)cc2CCN1c1ccc(N2CCC(N3CCC(O)C3)C2)cc1.
What is the InChIKey of 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HLKVSXLUAFMVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-20-5-6-22-16(13-20)7-12-26(23(22)29)18-3-1-17(2-4-18)24-10-8-19(14-24)25-11-9-21(28)15-25/h1-6,13,19,21,27-28H,7-12,14-15H2.
What are the key properties of 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71169164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).