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

C33H42N4O3 — CID 70872412

IUPAC3-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H42N4O3/c1-22-17-23(2)35-33(39)30(22)20-34-32(38)29-18-27(19-31(24(29)3)36(4)28-7-5-6-8-28)26-11-9-25(10-12-26)21-37-13-15-40-16-14-37/h9-12,17-19,28H,5-8,13-16,20-21H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyXMEUHPWGPJFKLD-UHFFFAOYSA-N
MW542.72 g/mol
LogP5.11
Rot. Bonds8

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

3-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 70872412) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
PubChem CID70872412
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name3-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H42N4O3/c1-22-17-23(2)35-33(39)30(22)20-34-32(38)29-18-27(19-31(24(29)3)36(4)28-7-5-6-8-28)26-11-9-25(10-12-26)21-37-13-15-40-16-14-37/h9-12,17-19,28H,5-8,13-16,20-21H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyXMEUHPWGPJFKLD-UHFFFAOYSA-N
XLogP5.11
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 70872412) is 3-[cyclopentyl(methyl)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-[cyclopentyl(methyl)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-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1.
What is the InChIKey of 3-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is XMEUHPWGPJFKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-22-17-23(2)35-33(39)30(22)20-34-32(38)29-18-27(19-31(24(29)3)36(4)28-7-5-6-8-28)26-11-9-25(10-12-26)21-37-13-15-40-16-14-37/h9-12,17-19,28H,5-8,13-16,20-21H2,1-4H3,(H,34,38)(H,35,39).
What are the key properties of 3-[cyclopentyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?
3-[cyclopentyl(methyl)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 542.72 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(methyl)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 70872412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).