3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide

C32H38N4O4 — CID 135249043

IUPAC3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C32H38N4O4/c1-5-36(32(39)24-6-7-24)29-18-25(23-8-10-26(11-9-23)35-12-14-40-15-13-35)17-27(22(29)4)30(37)33-19-28-20(2)16-21(3)34-31(28)38/h8-11,16-18,24H,5-7,12-15,19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyVHZIWOSOISZTJH-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.50
Rot. Bonds8

About 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide

3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 135249043) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide
PubChem CID135249043
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide
SMILESCCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C32H38N4O4/c1-5-36(32(39)24-6-7-24)29-18-25(23-8-10-26(11-9-23)35-12-14-40-15-13-35)17-27(22(29)4)30(37)33-19-28-20(2)16-21(3)34-31(28)38/h8-11,16-18,24H,5-7,12-15,19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeyVHZIWOSOISZTJH-UHFFFAOYSA-N
XLogP4.50
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tazemetostat
CID 66558664
Tazemetostat Hydrobromide
CID 71761627
Epz011989
CID 73670548
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
US9738630, Example 5
CID 118095598
N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide
CID 129896681
N-[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
CID 53900460
N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90408889
3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-N-((4-methoxy-6-methyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-2-methyl-5-(3-morpholino-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
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585
4-[(R)-[3-(cyclopropanecarbonylamino)phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 57397290

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide (CID 135249043) is 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide is CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is VHZIWOSOISZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-5-36(32(39)24-6-7-24)29-18-25(23-8-10-26(11-9-23)35-12-14-40-15-13-35)17-27(22(29)4)30(37)33-19-28-20(2)16-21(3)34-31(28)38/h8-11,16-18,24H,5-7,12-15,19H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide?
3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 542.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 135249043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).