6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one

C31H28N2O4 — CID 57455500

IUPAC6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccccc2O)c2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12
InChIInChI=1S/C31H28N2O4/c34-19-23-16-27-28(25-3-1-2-4-29(25)35)17-32-31(36)30(27)26-15-22(9-10-24(23)26)21-7-5-20(6-8-21)18-33-11-13-37-14-12-33/h1-10,15-17,34-35H,11-14,18-19H2,(H,32,36)
InChIKeyUNUOJSKDBVYRRM-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.05
Rot. Bonds5

About 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one

6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455500) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID57455500
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccccc2O)c2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12
InChIInChI=1S/C31H28N2O4/c34-19-23-16-27-28(25-3-1-2-4-29(25)35)17-32-31(36)30(27)26-15-22(9-10-24(23)26)21-7-5-20(6-8-21)18-33-11-13-37-14-12-33/h1-10,15-17,34-35H,11-14,18-19H2,(H,32,36)
InChIKeyUNUOJSKDBVYRRM-UHFFFAOYSA-N
XLogP5.05
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455477
5-hydroxy-4-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71377199
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
5-(4-fluorophenyl)-3-[[4-(morpholin-4-ylmethyl)anilino]methyl]-1H-pyridin-2-one
CID 92570085
2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
CID 135921378
[3-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 10891323
4-[[4-(4-fluorophenyl)phenyl]methyl]morpholine
CID 11161574
ethane;[3-(morpholin-4-ylmethyl)phenyl]methanol
CID 164591484
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 39226421
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
2-[[2-hydroxy-5-(morpholin-4-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 87227519

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one (CID 57455500) is 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is O=c1[nH]cc(-c2ccccc2O)c2cc(CO)c3ccc(-c4ccc(CN5CCOCC5)cc4)cc3c12.
What is the InChIKey of 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is UNUOJSKDBVYRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-19-23-16-27-28(25-3-1-2-4-29(25)35)17-32-31(36)30(27)26-15-22(9-10-24(23)26)21-7-5-20(6-8-21)18-33-11-13-37-14-12-33/h1-10,15-17,34-35H,11-14,18-19H2,(H,32,36).
What are the key properties of 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one?
6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 492.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).