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

C27H33N5O4 — CID 123633076

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

3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide (PubChem CID 123633076) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
• PubChem CID: 123633076
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
• SMILES: Cn1ccnc1CCNC(=O)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
• InChI: InChI=1S/C27H33N5O4/c1-31-14-12-28-25(31)9-11-29-27(35)21-7-4-8-24(15-21)36-19-26(34)30-16-23(33)18-32-13-10-20-5-2-3-6-22(20)17-32/h2-8,12,14-15,23,33H,9-11,13,16-19H2,1H3,(H,29,35)(H,30,34)
• InChIKey: CPEQNOBJKVUHNY-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.31
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-(1-methylimidazol-2-yl)ethyl]benzamide?

The IUPAC name of 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide (CID 123633076) is 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide.

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

The canonical SMILES for 3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide is Cn1ccnc1CCNC(=O)c1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1.

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

The InChIKey is CPEQNOBJKVUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-31-14-12-28-25(31)9-11-29-27(35)21-7-4-8-24(15-21)36-19-26(34)30-16-23(33)18-32-13-10-20-5-2-3-6-22(20)17-32/h2-8,12,14-15,23,33H,9-11,13,16-19H2,1H3,(H,29,35)(H,30,34).

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

3-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide has a molecular weight of 491.59 g/mol, XLogP of 1.31, 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-(1-methylimidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 123633076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).