N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide

C33H39N5O4 — CID 132576656

About N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide

N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide (PubChem CID 132576656) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide
• PubChem CID: 132576656
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2
• InChI: InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)
• InChIKey: VWVGKMQPCSSADW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide?

The IUPAC name of N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide (CID 132576656) is N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide?

The canonical SMILES for N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide is COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2.

What is the InChIKey of N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide?

The InChIKey is VWVGKMQPCSSADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39).

What are the key properties of N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide?

N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide has a molecular weight of 569.71 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]benzamide is sourced from PubChem (CID 132576656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).