4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one

C23H28N2O3 — CID 23077396

IUPAC4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCN(CCC)Cc1cc(-c2c[nH]c(=O)c3cccc(O)c23)ccc1OC
InChIInChI=1S/C23H28N2O3/c1-4-11-25(12-5-2)15-17-13-16(9-10-21(17)28-3)19-14-24-23(27)18-7-6-8-20(26)22(18)19/h6-10,13-14,26H,4-5,11-12,15H2,1-3H3,(H,24,27)
InChIKeyPNDJDXSTPYCNKP-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.53
Rot. Bonds8

About 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one

4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 23077396) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
PubChem CID23077396
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCN(CCC)Cc1cc(-c2c[nH]c(=O)c3cccc(O)c23)ccc1OC
InChIInChI=1S/C23H28N2O3/c1-4-11-25(12-5-2)15-17-13-16(9-10-21(17)28-3)19-14-24-23(27)18-7-6-8-20(26)22(18)19/h6-10,13-14,26H,4-5,11-12,15H2,1-3H3,(H,24,27)
InChIKeyPNDJDXSTPYCNKP-UHFFFAOYSA-N
XLogP4.53
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one (CID 23077396) is 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one is CCCN(CCC)Cc1cc(-c2c[nH]c(=O)c3cccc(O)c23)ccc1OC.
What is the InChIKey of 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is PNDJDXSTPYCNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-4-11-25(12-5-2)15-17-13-16(9-10-21(17)28-3)19-14-24-23(27)18-7-6-8-20(26)22(18)19/h6-10,13-14,26H,4-5,11-12,15H2,1-3H3,(H,24,27).
What are the key properties of 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one?
4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 380.49 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 23077396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).