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Tazemetostat

C34H44N4O4 — CID 66558664

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyNSQSAUGJQHDYNO-UHFFFAOYSA-N
MW572.75 g/mol
LogP4.73
Rot. Bonds9

About Tazemetostat

Tazemetostat (PubChem CID 66558664) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound NameTazemetostat
PubChem CID66558664
Molecular FormulaC34H44N4O4
Molecular Weight572.75 g/mol
Exact Mass572.34
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyNSQSAUGJQHDYNO-UHFFFAOYSA-N
XLogP4.73
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tazemetostat Hydrobromide
CID 71761627
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
CID 90241843
US9738630, Example 5
CID 118095598
3-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-yl-2,3-dihydro-1H-inden-5-yl)benzamide
CID 155165077
3-Morpholin-4-yl-N-[6-(3-morpholin-4-yl-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-2-yl]-propionamide
CID 15162831
6-Oxo-5,6-dihydro-phenanthridine-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10132635
dimethyl-(N-(2-(4-piperidinophenyl)-6,7-dihydro-5H-benzocycloheptene-8-carbonyl)-4-aminobenzyl)-4-tetrahydropyranylammonium iodide
CID 10747204
4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 11852469

Frequently Asked Questions

What is the IUPAC name of Tazemetostat?
The IUPAC name of Tazemetostat (CID 66558664) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for Tazemetostat?
The canonical SMILES for Tazemetostat is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of Tazemetostat?
The InChIKey is NSQSAUGJQHDYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of Tazemetostat?
Tazemetostat has a molecular weight of 572.75 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tazemetostat is sourced from PubChem (CID 66558664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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