4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid

C36H47N3O5 — CID 155146808

About 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid

4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid (PubChem CID 155146808) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
• PubChem CID: 155146808
• Molecular Formula: C36H47N3O5
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.35
• IUPAC Name: 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
• SMILES: CCN(c1cc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2C)c1C)C1CCOCC1
• InChI: InChI=1S/C36H47N3O5/c1-6-39(30-11-15-43-16-12-30)33-21-28(27-7-9-29(10-8-27)36(35(41)42)13-17-44-18-14-36)20-31(25(33)4)34(40)37-22-32-23(2)19-24(3)38-26(32)5/h7-10,19-21,26,30,38H,6,11-18,22H2,1-5H3,(H,37,40)(H,41,42)
• InChIKey: ORGAJENSPZTGRZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid?

The IUPAC name of 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid (CID 155146808) is 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid.

What is the SMILES notation for 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid?

The canonical SMILES for 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid is CCN(c1cc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2C)c1C)C1CCOCC1.

What is the InChIKey of 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid?

The InChIKey is ORGAJENSPZTGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O5/c1-6-39(30-11-15-43-16-12-30)33-21-28(27-7-9-29(10-8-27)36(35(41)42)13-17-44-18-14-36)20-31(25(33)4)34(40)37-22-32-23(2)19-24(3)38-26(32)5/h7-10,19-21,26,30,38H,6,11-18,22H2,1-5H3,(H,37,40)(H,41,42).

What are the key properties of 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid?

4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 601.79 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 155146808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).