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

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029983
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030398
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(1,6-naphthyridin-5-ylmethyl)phenyl]propanoic acid;fluoroform
CID 177029874
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-[(6-fluoroquinazolin-4-yl)methyl]phenyl]propanoic acid;fluoroform
CID 177029800
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-[3-(2,3-dihydrophthalazin-1-ylmethyl)phenyl]propanoic acid;fluoroform
CID 177030030
methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 170587608
2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146615271
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940
2-[(2,6-difluoro-4-morpholin-4-ylbenzoyl)amino]-3-(2,3-dihydro-1H-inden-4-yl)propanoic acid;1-(2,4-dimethoxyphenyl)-N,N-dimethylmethanamine;fluoroform
CID 177027469
(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146614534
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902

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).