3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide

C32H42N4O4 — CID 118413495

About 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide

3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 118413495) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide
• PubChem CID: 118413495
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(COC)nc2)cc(N(CC)C2CCOCC2)c1C
• InChI: InChI=1S/C32H42N4O4/c1-6-8-23-15-21(3)35-32(38)29(23)19-34-31(37)28-16-25(24-9-10-26(20-39-5)33-18-24)17-30(22(28)4)36(7-2)27-11-13-40-14-12-27/h9-10,15-18,27H,6-8,11-14,19-20H2,1-5H3,(H,34,37)(H,35,38)
• InChIKey: LMVVNKWOSFAGQP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide (CID 118413495) is 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide?

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(COC)nc2)cc(N(CC)C2CCOCC2)c1C.

What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide?

The InChIKey is LMVVNKWOSFAGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-6-8-23-15-21(3)35-32(38)29(23)19-34-31(37)28-16-25(24-9-10-26(20-39-5)33-18-24)17-30(22(28)4)36(7-2)27-11-13-40-14-12-27/h9-10,15-18,27H,6-8,11-14,19-20H2,1-5H3,(H,34,37)(H,35,38).

What are the key properties of 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide?

3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 546.71 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-5-[6-(methoxymethyl)-3-pyridinyl]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 118413495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).