(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid

C34H32F3N3O5 — CID 170587308

IUPAC(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C45CC(N6CCOCC6)(C4)C5)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H32F3N3O5/c1-39-26-11-3-2-7-24(26)28(34(35,36)37)27(29(39)41)23-10-5-8-21-20(6-4-9-22(21)23)16-25(30(42)43)38-31(44)32-17-33(18-32,19-32)40-12-14-45-15-13-40/h2-11,25H,12-19H2,1H3,(H,38,44)(H,42,43)/t25-,32?,33?/m0/s1
InChIKeyFZWHXYXFPPZXFY-SDLXSFNSSA-N
MW619.64 g/mol
LogP4.74
Rot. Bonds7

About (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid

(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid (PubChem CID 170587308) has the molecular formula C34H32F3N3O5 and a molecular weight of 619.64 g/mol. Its IUPAC name is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
PubChem CID170587308
Molecular FormulaC34H32F3N3O5
Molecular Weight619.64 g/mol
Exact Mass619.23
IUPAC Name(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C45CC(N6CCOCC6)(C4)C5)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H32F3N3O5/c1-39-26-11-3-2-7-24(26)28(34(35,36)37)27(29(39)41)23-10-5-8-21-20(6-4-9-22(21)23)16-25(30(42)43)38-31(44)32-17-33(18-32,19-32)40-12-14-45-15-13-40/h2-11,25H,12-19H2,1H3,(H,38,44)(H,42,43)/t25-,32?,33?/m0/s1
InChIKeyFZWHXYXFPPZXFY-SDLXSFNSSA-N
XLogP4.74
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid (CID 170587308) is (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C45CC(N6CCOCC6)(C4)C5)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid?
The InChIKey is FZWHXYXFPPZXFY-SDLXSFNSSA-N. The full InChI is InChI=1S/C34H32F3N3O5/c1-39-26-11-3-2-7-24(26)28(34(35,36)37)27(29(39)41)23-10-5-8-21-20(6-4-9-22(21)23)16-25(30(42)43)38-31(44)32-17-33(18-32,19-32)40-12-14-45-15-13-40/h2-11,25H,12-19H2,1H3,(H,38,44)(H,42,43)/t25-,32?,33?/m0/s1.
What are the key properties of (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid?
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid has a molecular weight of 619.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 170587308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).