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3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid

C34H37FN4O4 — CID 177030793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1cccc(Cc2cc(CN(C)C)cc3ccncc23)c1)C(=O)O
InChIInChI=1S/C34H37FN4O4/c1-22-13-28(39-9-11-43-12-10-39)19-30(35)32(22)33(40)37-31(34(41)42)18-24-6-4-5-23(14-24)15-27-17-25(21-38(2)3)16-26-7-8-36-20-29(26)27/h4-8,13-14,16-17,19-20,31H,9-12,15,18,21H2,1-3H3,(H,37,40)(H,41,42)
InChIKeyXRQGSLYTGLTAES-UHFFFAOYSA-N
MW584.69 g/mol
LogP4.60
Rot. Bonds10

About 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid

3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid (PubChem CID 177030793) has the molecular formula C34H37FN4O4 and a molecular weight of 584.69 g/mol. Its IUPAC name is 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
PubChem CID177030793
Molecular FormulaC34H37FN4O4
Molecular Weight584.69 g/mol
Exact Mass584.28
IUPAC Name3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
SMILESCc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1cccc(Cc2cc(CN(C)C)cc3ccncc23)c1)C(=O)O
InChIInChI=1S/C34H37FN4O4/c1-22-13-28(39-9-11-43-12-10-39)19-30(35)32(22)33(40)37-31(34(41)42)18-24-6-4-5-23(14-24)15-27-17-25(21-38(2)3)16-26-7-8-36-20-29(26)27/h4-8,13-14,16-17,19-20,31H,9-12,15,18,21H2,1-3H3,(H,37,40)(H,41,42)
InChIKeyXRQGSLYTGLTAES-UHFFFAOYSA-N
XLogP4.60
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid (CID 177030793) is 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid is Cc1cc(N2CCOCC2)cc(F)c1C(=O)NC(Cc1cccc(Cc2cc(CN(C)C)cc3ccncc23)c1)C(=O)O.
What is the InChIKey of 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
The InChIKey is XRQGSLYTGLTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O4/c1-22-13-28(39-9-11-43-12-10-39)19-30(35)32(22)33(40)37-31(34(41)42)18-24-6-4-5-23(14-24)15-27-17-25(21-38(2)3)16-26-7-8-36-20-29(26)27/h4-8,13-14,16-17,19-20,31H,9-12,15,18,21H2,1-3H3,(H,37,40)(H,41,42).
What are the key properties of 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid?
3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid has a molecular weight of 584.69 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 177030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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