2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

C32H35ClN4O2S — CID 139503792

About 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 139503792) has the molecular formula C32H35ClN4O2S and a molecular weight of 575.18 g/mol. Its IUPAC name is 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
• PubChem CID: 139503792
• Molecular Formula: C32H35ClN4O2S
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(c2nc4ccc(Cl)cc4s2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C32H35ClN4O2S/c1-19-25(17-28(38)39)30(36-13-10-32(3,4)11-14-36)29(20(2)34-19)22-5-6-23-18-37(12-9-21(23)15-22)31-35-26-8-7-24(33)16-27(26)40-31/h5-8,15-16H,9-14,17-18H2,1-4H3,(H,38,39)
• InChIKey: WQZZAEVWUBIWCH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (CID 139503792) is 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2nc4ccc(Cl)cc4s2)C3)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?

The InChIKey is WQZZAEVWUBIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2S/c1-19-25(17-28(38)39)30(36-13-10-32(3,4)11-14-36)29(20(2)34-19)22-5-6-23-18-37(12-9-21(23)15-22)31-35-26-8-7-24(33)16-27(26)40-31/h5-8,15-16H,9-14,17-18H2,1-4H3,(H,38,39).

What are the key properties of 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?

2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 575.18 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 139503792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).