2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C26H30Cl2N2O7 — CID 154699002

About 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 154699002) has the molecular formula C26H30Cl2N2O7 and a molecular weight of 553.44 g/mol. Its IUPAC name is 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 154699002
• Molecular Formula: C26H30Cl2N2O7
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COc1ccc(Cl)c(CO)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(CO)c3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C26H30Cl2N2O7/c27-20-3-1-18(9-16(20)12-31)36-14-23(34)29-25-5-7-26(8-6-25,22(33)11-25)30-24(35)15-37-19-2-4-21(28)17(10-19)13-32/h1-4,9-10,22,31-33H,5-8,11-15H2,(H,29,34)(H,30,35)/t22-,25?,26?/m1/s1
• InChIKey: ZNIAFZHQMIODIC-IKJWCUOUSA-N
• XLogP: 2.48
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 154699002) is 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COc1ccc(Cl)c(CO)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(CO)c3)(CC1)[C@H](O)C2.

What is the InChIKey of 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is ZNIAFZHQMIODIC-IKJWCUOUSA-N. The full InChI is InChI=1S/C26H30Cl2N2O7/c27-20-3-1-18(9-16(20)12-31)36-14-23(34)29-25-5-7-26(8-6-25,22(33)11-25)30-24(35)15-37-19-2-4-21(28)17(10-19)13-32/h1-4,9-10,22,31-33H,5-8,11-15H2,(H,29,34)(H,30,35)/t22-,25?,26?/m1/s1.

What are the key properties of 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 553.44 g/mol, XLogP of 2.48, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 154699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).