2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid

C44H47N5O6S — CID 170321979

About 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid

2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid (PubChem CID 170321979) has the molecular formula C44H47N5O6S and a molecular weight of 773.96 g/mol. Its IUPAC name is 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid
• PubChem CID: 170321979
• Molecular Formula: C44H47N5O6S
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.32
• IUPAC Name: 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid
• SMILES: Cc1c(OCCC2CC3(C2)CN(CC(=O)O)C3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H47N5O6S/c1-27-30(10-8-13-35(27)54-20-18-28-21-44(22-28)25-48(26-44)24-38(50)51)31-15-16-37(46-39(31)41(53)55-43(2,3)4)49-19-17-29-9-7-11-32(33(29)23-49)40(52)47-42-45-34-12-5-6-14-36(34)56-42/h5-16,28H,17-26H2,1-4H3,(H,50,51)(H,45,47,52)
• InChIKey: TYJFLDYXEGAQRI-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid?

The IUPAC name of 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid (CID 170321979) is 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid?

The canonical SMILES for 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid is Cc1c(OCCC2CC3(C2)CN(CC(=O)O)C3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid?

The InChIKey is TYJFLDYXEGAQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N5O6S/c1-27-30(10-8-13-35(27)54-20-18-28-21-44(22-28)25-48(26-44)24-38(50)51)31-15-16-37(46-39(31)41(53)55-43(2,3)4)49-19-17-29-9-7-11-32(33(29)23-49)40(52)47-42-45-34-12-5-6-14-36(34)56-42/h5-16,28H,17-26H2,1-4H3,(H,50,51)(H,45,47,52).

What are the key properties of 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid?

2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid has a molecular weight of 773.96 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-methylphenoxy]ethyl]-2-azaspiro[3.3]heptan-2-yl]acetic acid is sourced from PubChem (CID 170321979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).