4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

C26H34N2O2 — CID 71377204

IUPAC4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCCCN(CCCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C26H34N2O2/c1-3-5-7-16-28(17-8-6-4-2)19-20-12-14-21(15-13-20)23-18-27-26(30)22-10-9-11-24(29)25(22)23/h9-15,18,29H,3-8,16-17,19H2,1-2H3,(H,27,30)
InChIKeyPSTCVTULBLHUQT-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.08
Rot. Bonds11

About 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 71377204) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
PubChem CID71377204
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCCCN(CCCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C26H34N2O2/c1-3-5-7-16-28(17-8-6-4-2)19-20-12-14-21(15-13-20)23-18-27-26(30)22-10-9-11-24(29)25(22)23/h9-15,18,29H,3-8,16-17,19H2,1-2H3,(H,27,30)
InChIKeyPSTCVTULBLHUQT-UHFFFAOYSA-N
XLogP6.08
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 71377205
4-(5-hydroxy-1-oxo-2H-isoquinolin-4-yl)benzoic acid
CID 71375604
5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71377199
5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 71375592
4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 142950367
2-[benzyl(nonyl)amino]ethanol
CID 63469962
2-[butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]amino]ethanol
CID 24856413
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
N-benzyl-N-propylhexan-1-amine
CID 123983090
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426449
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N,N-dibenzyldodecan-1-amine
CID 11508874

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (CID 71377204) is 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is CCCCCN(CCCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1.
What is the InChIKey of 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is PSTCVTULBLHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-5-7-16-28(17-8-6-4-2)19-20-12-14-21(15-13-20)23-18-27-26(30)22-10-9-11-24(29)25(22)23/h9-15,18,29H,3-8,16-17,19H2,1-2H3,(H,27,30).
What are the key properties of 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 406.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dipentylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 71377204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).