3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide

C26H33N3O3 — CID 148532900

About 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide

3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (PubChem CID 148532900) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
• PubChem CID: 148532900
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
• SMILES: CC(=O)N1CC[C@@H](Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)C1
• InChI: InChI=1S/C26H33N3O3/c1-19(30)29-12-9-21(16-29)13-20-5-4-8-23(14-20)26(32)27-15-25(31)18-28-11-10-22-6-2-3-7-24(22)17-28/h2-8,14,21,25,31H,9-13,15-18H2,1H3,(H,27,32)/t21-,25-/m0/s1
• InChIKey: MQQCREUFQLSCCJ-OFVILXPXSA-N
• XLogP: 2.25
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?

The IUPAC name of 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (CID 148532900) is 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

What is the SMILES notation for 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?

The canonical SMILES for 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is CC(=O)N1CC[C@@H](Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)C1.

What is the InChIKey of 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?

The InChIKey is MQQCREUFQLSCCJ-OFVILXPXSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-19(30)29-12-9-21(16-29)13-20-5-4-8-23(14-20)26(32)27-15-25(31)18-28-11-10-22-6-2-3-7-24(22)17-28/h2-8,14,21,25,31H,9-13,15-18H2,1H3,(H,27,32)/t21-,25-/m0/s1.

What are the key properties of 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?

3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 148532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).