3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one

C27H27NO3 — CID 22175799

IUPAC3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
SMILESCC(C)Cn1c(CO)c(-c2ccccc2)c2cc(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C27H27NO3/c1-19(2)16-28-25(17-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(28)30)31-18-20-9-5-3-6-10-20/h3-15,19,29H,16-18H2,1-2H3
InChIKeyJCINJCVKDXRFPC-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.40
Rot. Bonds7

About 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one

3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one (PubChem CID 22175799) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
PubChem CID22175799
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
SMILESCC(C)Cn1c(CO)c(-c2ccccc2)c2cc(OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C27H27NO3/c1-19(2)16-28-25(17-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(28)30)31-18-20-9-5-3-6-10-20/h3-15,19,29H,16-18H2,1-2H3
InChIKeyJCINJCVKDXRFPC-UHFFFAOYSA-N
XLogP5.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
4-hydroxy-2-[[2-(2-methylpropyl)-1-oxo-4-phenyl-7-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
CID 91512111
methyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725309
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
ethyl 4-hydroxy-2-(2-methylpropyl)-1-oxo-7-phenylmethoxyisoquinoline-3-carboxylate
CID 54725281
ethyl 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxy-2-methylpropanoate
CID 70013463
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
2-methyl-1-(2-methylpropyl)-5-phenylmethoxyindole-3-carbaldehyde
CID 99991379
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one?
The IUPAC name of 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one (CID 22175799) is 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one.
What is the SMILES notation for 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one?
The canonical SMILES for 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one is CC(C)Cn1c(CO)c(-c2ccccc2)c2cc(OCc3ccccc3)ccc2c1=O.
What is the InChIKey of 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one?
The InChIKey is JCINJCVKDXRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-19(2)16-28-25(17-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(28)30)31-18-20-9-5-3-6-10-20/h3-15,19,29H,16-18H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one?
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one is sourced from PubChem (CID 22175799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).