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

C34H42N4O4 — CID 135249067

IUPAC3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(C(=O)C1CCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C34H42N4O4/c1-5-38(34(41)27-7-6-8-27)31-19-28(26-11-9-25(10-12-26)21-37-13-15-42-16-14-37)18-29(24(31)4)32(39)35-20-30-22(2)17-23(3)36-33(30)40/h9-12,17-19,27H,5-8,13-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyLTMODGQJUNHLKL-UHFFFAOYSA-N
MW570.73 g/mol
LogP4.88
Rot. Bonds9

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

3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 135249067) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID135249067
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCCN(C(=O)C1CCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C34H42N4O4/c1-5-38(34(41)27-7-6-8-27)31-19-28(26-11-9-25(10-12-26)21-37-13-15-42-16-14-37)18-29(24(31)4)32(39)35-20-30-22(2)17-23(3)36-33(30)40/h9-12,17-19,27H,5-8,13-16,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyLTMODGQJUNHLKL-UHFFFAOYSA-N
XLogP4.88
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 135249067) is 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(C(=O)C1CCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is LTMODGQJUNHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-5-38(34(41)27-7-6-8-27)31-19-28(26-11-9-25(10-12-26)21-37-13-15-42-16-14-37)18-29(24(31)4)32(39)35-20-30-22(2)17-23(3)36-33(30)40/h9-12,17-19,27H,5-8,13-16,20-21H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 570.73 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 135249067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).