2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid

C46H51N5O6S — CID 170321766

About 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid

2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 170321766) has the molecular formula C46H51N5O6S and a molecular weight of 802.01 g/mol. Its IUPAC name is 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
• PubChem CID: 170321766
• Molecular Formula: C46H51N5O6S
• Molecular Weight: 802.01 g/mol
• Exact Mass: 801.36
• IUPAC Name: 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid
• SMILES: Cc1c(OC[C@@H]2CCC3(CCN(CC(=O)O)CC3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H51N5O6S/c1-29-32(10-8-13-37(29)56-28-30-17-19-46(25-30)20-23-50(24-21-46)27-40(52)53)33-15-16-39(48-41(33)43(55)57-45(2,3)4)51-22-18-31-9-7-11-34(35(31)26-51)42(54)49-44-47-36-12-5-6-14-38(36)58-44/h5-16,30H,17-28H2,1-4H3,(H,52,53)(H,47,49,54)/t30-/m1/s1
• InChIKey: ZEBCRCHJRQGXIQ-SSEXGKCCSA-N
• XLogP: 8.78
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.01
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?

The IUPAC name of 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid (CID 170321766) is 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?

The canonical SMILES for 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid is Cc1c(OC[C@@H]2CCC3(CCN(CC(=O)O)CC3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?

The InChIKey is ZEBCRCHJRQGXIQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C46H51N5O6S/c1-29-32(10-8-13-37(29)56-28-30-17-19-46(25-30)20-23-50(24-21-46)27-40(52)53)33-15-16-39(48-41(33)43(55)57-45(2,3)4)51-22-18-31-9-7-11-34(35(31)26-51)42(54)49-44-47-36-12-5-6-14-38(36)58-44/h5-16,30H,17-28H2,1-4H3,(H,52,53)(H,47,49,54)/t30-/m1/s1.

What are the key properties of 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid?

2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 802.01 g/mol, XLogP of 8.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-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-methylphenoxy]methyl]-8-azaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 170321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).