3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide

C26H31N5O4 — CID 123456375

About 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide

3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide (PubChem CID 123456375) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide
• PubChem CID: 123456375
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide
• SMILES: O=C(COc1cccc(C(=O)NCCn2ccnc2)c1)NCC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C26H31N5O4/c32-23(17-31-11-8-20-4-1-2-5-22(20)16-31)15-29-25(33)18-35-24-7-3-6-21(14-24)26(34)28-10-13-30-12-9-27-19-30/h1-7,9,12,14,19,23,32H,8,10-11,13,15-18H2,(H,28,34)(H,29,33)
• InChIKey: KVBXRSZXXQKHSJ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide?

The IUPAC name of 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide (CID 123456375) is 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide.

What is the SMILES notation for 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide?

The canonical SMILES for 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide is O=C(COc1cccc(C(=O)NCCn2ccnc2)c1)NCC(O)CN1CCc2ccccc2C1.

What is the InChIKey of 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide?

The InChIKey is KVBXRSZXXQKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c32-23(17-31-11-8-20-4-1-2-5-22(20)16-31)15-29-25(33)18-35-24-7-3-6-21(14-24)26(34)28-10-13-30-12-9-27-19-30/h1-7,9,12,14,19,23,32H,8,10-11,13,15-18H2,(H,28,34)(H,29,33).

What are the key properties of 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide?

3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide has a molecular weight of 477.57 g/mol, XLogP of 1.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-(2-imidazol-1-ylethyl)benzamide is sourced from PubChem (CID 123456375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).