2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

C30H34N6O3 — CID 3191659

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 3191659) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 3191659
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H34N6O3/c1-21(2)23-11-13-24(14-12-23)29(30(38)32-18-25-8-6-16-39-25)35(19-22-7-5-15-31-17-22)28(37)20-36-27-10-4-3-9-26(27)33-34-36/h3-5,7,9-15,17,21,25,29H,6,8,16,18-20H2,1-2H3,(H,32,38)
• InChIKey: VQXKXAPIDLSCJT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide (CID 3191659) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is VQXKXAPIDLSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-21(2)23-11-13-24(14-12-23)29(30(38)32-18-25-8-6-16-39-25)35(19-22-7-5-15-31-17-22)28(37)20-36-27-10-4-3-9-26(27)33-34-36/h3-5,7,9-15,17,21,25,29H,6,8,16,18-20H2,1-2H3,(H,32,38).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 526.64 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3191659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).