2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid

C44H49N5O6S — CID 170322148

About 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid

2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid (PubChem CID 170322148) has the molecular formula C44H49N5O6S and a molecular weight of 775.97 g/mol. Its IUPAC name is 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid
• PubChem CID: 170322148
• Molecular Formula: C44H49N5O6S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.34
• IUPAC Name: 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid
• SMILES: Cc1c(CCCOC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H49N5O6S/c1-28-29(12-9-25-54-31-20-22-48(23-21-31)27-39(50)51)10-7-13-32(28)33-17-18-38(46-40(33)42(53)55-44(2,3)4)49-24-19-30-11-8-14-34(35(30)26-49)41(52)47-43-45-36-15-5-6-16-37(36)56-43/h5-8,10-11,13-18,31H,9,12,19-27H2,1-4H3,(H,50,51)(H,45,47,52)
• InChIKey: HHZCLIBFBQZDRD-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid (CID 170322148) is 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid is Cc1c(CCCOC2CCN(CC(=O)O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid?

The InChIKey is HHZCLIBFBQZDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O6S/c1-28-29(12-9-25-54-31-20-22-48(23-21-31)27-39(50)51)10-7-13-32(28)33-17-18-38(46-40(33)42(53)55-44(2,3)4)49-24-19-30-11-8-14-34(35(30)26-49)41(52)47-43-45-36-15-5-6-16-37(36)56-43/h5-8,10-11,13-18,31H,9,12,19-27H2,1-4H3,(H,50,51)(H,45,47,52).

What are the key properties of 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid?

2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid has a molecular weight of 775.97 g/mol, XLogP of 7.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenyl]propoxy]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170322148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).