3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide

C35H39F3N4O4 — CID 170588801

About 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide

3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 170588801) has the molecular formula C35H39F3N4O4 and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide
• PubChem CID: 170588801
• Molecular Formula: C35H39F3N4O4
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.29
• IUPAC Name: 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide
• SMILES: CN(C)Cc1cccc2c(-c3cccc4c(CCC(=O)O)cccc34)nccc12.NC(=O)C1(C(F)(F)F)CCN(C2COC2)CC1
• InChI: InChI=1S/C25H24N2O2.C10H15F3N2O2/c1-27(2)16-18-7-4-10-22-20(18)14-15-26-25(22)23-11-5-8-19-17(12-13-24(28)29)6-3-9-21(19)23;11-10(12,13)9(8(14)16)1-3-15(4-2-9)7-5-17-6-7/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,29);7H,1-6H2,(H2,14,16)
• InChIKey: UWNLBWWVJKXQER-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 108.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The IUPAC name of 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide (CID 170588801) is 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide.

What is the SMILES notation for 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The canonical SMILES for 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide is CN(C)Cc1cccc2c(-c3cccc4c(CCC(=O)O)cccc34)nccc12.NC(=O)C1(C(F)(F)F)CCN(C2COC2)CC1.

What is the InChIKey of 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide?

The InChIKey is UWNLBWWVJKXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C10H15F3N2O2/c1-27(2)16-18-7-4-10-22-20(18)14-15-26-25(22)23-11-5-8-19-17(12-13-24(28)29)6-3-9-21(19)23;11-10(12,13)9(8(14)16)1-3-15(4-2-9)7-5-17-6-7/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,29);7H,1-6H2,(H2,14,16).

What are the key properties of 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide?

3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 170588801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).