(3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

C33H40FN3O5S — CID 118681758

About (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

(3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681758) has the molecular formula C33H40FN3O5S and a molecular weight of 609.76 g/mol. Its IUPAC name is (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
• PubChem CID: 118681758
• Molecular Formula: C33H40FN3O5S
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.27
• IUPAC Name: (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
• SMILES: CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3F)CCN(C3CCOCC3)C4)cs2)CC[C@@H]1C(=O)O
• InChI: InChI=1S/C33H40FN3O5S/c1-20-5-4-6-25(28-19-43-33(35-28)37-12-8-26(32(38)39)29(17-37)40-3)31(20)42-18-22-15-21(2)27-16-36(11-7-24(27)30(22)34)23-9-13-41-14-10-23/h4-6,15,19,23,26,29H,7-14,16-18H2,1-3H3,(H,38,39)/t26-,29+/m0/s1
• InChIKey: NYCZPHHHUDSJQT-LITSAYRRSA-N
• XLogP: 5.61
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?

The IUPAC name of (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 118681758) is (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is CO[C@@H]1CN(c2nc(-c3cccc(C)c3OCc3cc(C)c4c(c3F)CCN(C3CCOCC3)C4)cs2)CC[C@@H]1C(=O)O.

What is the InChIKey of (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?

The InChIKey is NYCZPHHHUDSJQT-LITSAYRRSA-N. The full InChI is InChI=1S/C33H40FN3O5S/c1-20-5-4-6-25(28-19-43-33(35-28)37-12-8-26(32(38)39)29(17-37)40-3)31(20)42-18-22-15-21(2)27-16-36(11-7-24(27)30(22)34)23-9-13-41-14-10-23/h4-6,15,19,23,26,29H,7-14,16-18H2,1-3H3,(H,38,39)/t26-,29+/m0/s1.

What are the key properties of (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?

(3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 609.76 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[2-[[5-fluoro-8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).