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

C₂₇H₃₃N₅O₄ — CID 118547109

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

3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide (PubChem CID 118547109) has the molecular formula C₂₇H₃₃N₅O₄ and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
• PubChem CID: 118547109
• Molecular Formula: C₂₇H₃₃N₅O₄
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
• SMILES: Cn1cncc1CCNC(=O)c1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1
• InChI: InChI=1S/C27H33N5O4/c1-31-19-28-14-23(31)9-11-29-27(35)21-7-4-8-25(13-21)36-18-26(34)30-15-24(33)17-32-12-10-20-5-2-3-6-22(20)16-32/h2-8,13-14,19,24,33H,9-12,15-18H2,1H3,(H,29,35)(H,30,34)/t24-/m1/s1
• InChIKey: VCGKSDNYVYFUSF-XMMPIXPASA-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-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide?

The IUPAC name of 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide (CID 118547109) is 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide.

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

The canonical SMILES for 3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide is Cn1cncc1CCNC(=O)c1cccc(OCC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)c1.

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

The InChIKey is VCGKSDNYVYFUSF-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N5O4/c1-31-19-28-14-23(31)9-11-29-27(35)21-7-4-8-25(13-21)36-18-26(34)30-15-24(33)17-32-12-10-20-5-2-3-6-22(20)16-32/h2-8,13-14,19,24,33H,9-12,15-18H2,1H3,(H,29,35)(H,30,34)/t24-/m1/s1.

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

3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-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-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 118547109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118547109 — identifiers, structure, computed properties (public domain)

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