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

C36H46N4O4 — CID 135249155

IUPAC3-[cyclohexanecarbonyl(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)C1CCCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C36H46N4O4/c1-5-40(36(43)29-9-7-6-8-10-29)33-21-30(28-13-11-27(12-14-28)23-39-15-17-44-18-16-39)20-31(26(33)4)34(41)37-22-32-24(2)19-25(3)38-35(32)42/h11-14,19-21,29H,5-10,15-18,22-23H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyCGPYNUFKDCQMSV-UHFFFAOYSA-N
MW598.79 g/mol
LogP5.66
Rot. Bonds9

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

3-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 135249155) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID135249155
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name3-[cyclohexanecarbonyl(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)C1CCCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C36H46N4O4/c1-5-40(36(43)29-9-7-6-8-10-29)33-21-30(28-13-11-27(12-14-28)23-39-15-17-44-18-16-39)20-31(26(33)4)34(41)37-22-32-24(2)19-25(3)38-35(32)42/h11-14,19-21,29H,5-10,15-18,22-23H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyCGPYNUFKDCQMSV-UHFFFAOYSA-N
XLogP5.66
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 135249155) is 3-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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)C1CCCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-[cyclohexanecarbonyl(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 CGPYNUFKDCQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-5-40(36(43)29-9-7-6-8-10-29)33-21-30(28-13-11-27(12-14-28)23-39-15-17-44-18-16-39)20-31(26(33)4)34(41)37-22-32-24(2)19-25(3)38-35(32)42/h11-14,19-21,29H,5-10,15-18,22-23H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of 3-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
3-[cyclohexanecarbonyl(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 598.79 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexanecarbonyl(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 135249155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).