1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

C32H38ClN3O5S — CID 145004622

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

1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 145004622) has the molecular formula C32H38ClN3O5S and a molecular weight of 612.19 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
• PubChem CID: 145004622
• Molecular Formula: C32H38ClN3O5S
• Molecular Weight: 612.19 g/mol
• Exact Mass: 611.22
• IUPAC Name: 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
• SMILES: COC1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O
• InChI: InChI=1S/C32H38ClN3O5S/c1-20-22(7-6-21-16-35(12-8-24(20)21)23-10-14-40-15-11-23)18-41-30-25(4-3-5-27(30)33)28-19-42-32(34-28)36-13-9-26(31(37)38)29(17-36)39-2/h3-7,19,23,26,29H,8-18H2,1-2H3,(H,37,38)
• InChIKey: ZUKHVPQERLZACY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.19
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 145004622) is 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is COC1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3C)CCN(C3CCOCC3)C4)cs2)CCC1C(=O)O.

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

The InChIKey is ZUKHVPQERLZACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O5S/c1-20-22(7-6-21-16-35(12-8-24(20)21)23-10-14-40-15-11-23)18-41-30-25(4-3-5-27(30)33)28-19-42-32(34-28)36-13-9-26(31(37)38)29(17-36)39-2/h3-7,19,23,26,29H,8-18H2,1-2H3,(H,37,38).

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

1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 612.19 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 145004622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).