Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

C₄₃H₄₅F₄N₅O₅ — CID 170587827

About Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (PubChem CID 170587827) has the molecular formula C₄₃H₄₅F₄N₅O₅ and a molecular weight of 787.86 g/mol. Its IUPAC name is methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
• PubChem CID: 170587827
• Molecular Formula: C₄₃H₄₅F₄N₅O₅
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.34
• IUPAC Name: methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc2c(-c3nccc4cc(CN(C)C)ccc34)cccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1CN1CCOCC1
• InChI: InChI=1S/C43H45F4N5O5/c1-50(2)24-27-10-11-33-29(20-27)12-13-48-40(33)35-9-5-7-32-28(6-4-8-34(32)35)22-37(42(54)55-3)49-41(53)39-30(25-51-14-17-56-18-15-51)21-31(23-36(39)44)52-16-19-57-26-38(52)43(45,46)47/h4-13,20-21,23,37-38H,14-19,22,24-26H2,1-3H3,(H,49,53)/t37-,38+/m0/s1
• InChIKey: QALJWCXIJZCYEK-QPPIDDCLSA-N
• XLogP: 6.37
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The IUPAC name of Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (CID 170587827) is methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.

What is the SMILES notation for Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The canonical SMILES for Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1cccc2c(-c3nccc4cc(CN(C)C)ccc34)cccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1CN1CCOCC1.

What is the InChIKey of Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

The InChIKey is QALJWCXIJZCYEK-QPPIDDCLSA-N. The full InChI is InChI=1S/C43H45F4N5O5/c1-50(2)24-27-10-11-33-29(20-27)12-13-48-40(33)35-9-5-7-32-28(6-4-8-34(32)35)22-37(42(54)55-3)49-41(53)39-30(25-51-14-17-56-18-15-51)21-31(23-36(39)44)52-16-19-57-26-38(52)43(45,46)47/h4-13,20-21,23,37-38H,14-19,22,24-26H2,1-3H3,(H,49,53)/t37-,38+/m0/s1.

What are the key properties of Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?

Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate has a molecular weight of 787.86 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 170587827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170587827 — identifiers, structure, computed properties (public domain)

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