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

C33H40N4O4 — CID 135249077

IUPAC3-[cyclopropanecarbonyl(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)C1CC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C33H40N4O4/c1-5-37(33(40)26-10-11-26)30-18-27(25-8-6-24(7-9-25)20-36-12-14-41-15-13-36)17-28(23(30)4)31(38)34-19-29-21(2)16-22(3)35-32(29)39/h6-9,16-18,26H,5,10-15,19-20H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyCMQMOJCDJKWOJP-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.49
Rot. Bonds9

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

3-[cyclopropanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 135249077) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 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-ylmethyl)phenyl]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-ylmethyl)phenyl]benzamide
PubChem CID135249077
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name3-[cyclopropanecarbonyl(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)C1CC1)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C33H40N4O4/c1-5-37(33(40)26-10-11-26)30-18-27(25-8-6-24(7-9-25)20-36-12-14-41-15-13-36)17-28(23(30)4)31(38)34-19-29-21(2)16-22(3)35-32(29)39/h6-9,16-18,26H,5,10-15,19-20H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyCMQMOJCDJKWOJP-UHFFFAOYSA-N
XLogP4.49
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-ylmethyl)phenyl]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-ylmethyl)phenyl]benzamide (CID 135249077) is 3-[cyclopropanecarbonyl(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-[cyclopropanecarbonyl(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-[cyclopropanecarbonyl(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)C1CC1)c1cc(-c2ccc(CN3CCOCC3)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-ylmethyl)phenyl]benzamide?
The InChIKey is CMQMOJCDJKWOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-5-37(33(40)26-10-11-26)30-18-27(25-8-6-24(7-9-25)20-36-12-14-41-15-13-36)17-28(23(30)4)31(38)34-19-29-21(2)16-22(3)35-32(29)39/h6-9,16-18,26H,5,10-15,19-20H2,1-4H3,(H,34,38)(H,35,39).
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-ylmethyl)phenyl]benzamide?
3-[cyclopropanecarbonyl(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 556.71 g/mol, XLogP of 4.49, 9 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-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 135249077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).