(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C35H37F3N4O4 — CID 177291796

IUPAC(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(C6COC6)CC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C35H37F3N4O4/c1-41(2)19-23-7-4-10-28-26(23)12-15-39-31(28)29-11-5-8-25-22(6-3-9-27(25)29)18-30(32(43)44)40-33(45)34(35(36,37)38)13-16-42(17-14-34)24-20-46-21-24/h3-12,15,24,30H,13-14,16-21H2,1-2H3,(H,40,45)(H,43,44)/t30-/m0/s1
InChIKeyOXFSFJOBSPQSLN-PMERELPUSA-N
MW634.70 g/mol
LogP5.27
Rot. Bonds9

About (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177291796) has the molecular formula C35H37F3N4O4 and a molecular weight of 634.70 g/mol. Its IUPAC name is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID177291796
Molecular FormulaC35H37F3N4O4
Molecular Weight634.70 g/mol
Exact Mass634.28
IUPAC Name(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(C6COC6)CC5)C(=O)O)cccc34)nccc12
InChIInChI=1S/C35H37F3N4O4/c1-41(2)19-23-7-4-10-28-26(23)12-15-39-31(28)29-11-5-8-25-22(6-3-9-27(25)29)18-30(32(43)44)40-33(45)34(35(36,37)38)13-16-42(17-14-34)24-20-46-21-24/h3-12,15,24,30H,13-14,16-21H2,1-2H3,(H,40,45)(H,43,44)/t30-/m0/s1
InChIKeyOXFSFJOBSPQSLN-PMERELPUSA-N
XLogP5.27
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177291796) is (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is CN(C)Cc1cccc2c(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(C6COC6)CC5)C(=O)O)cccc34)nccc12.
What is the InChIKey of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is OXFSFJOBSPQSLN-PMERELPUSA-N. The full InChI is InChI=1S/C35H37F3N4O4/c1-41(2)19-23-7-4-10-28-26(23)12-15-39-31(28)29-11-5-8-25-22(6-3-9-27(25)29)18-30(32(43)44)40-33(45)34(35(36,37)38)13-16-42(17-14-34)24-20-46-21-24/h3-12,15,24,30H,13-14,16-21H2,1-2H3,(H,40,45)(H,43,44)/t30-/m0/s1.
What are the key properties of (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 634.70 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177291796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).