2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C85H88F6N12O12S2 — CID 170322547

About 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate

2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 170322547) has the molecular formula C85H88F6N12O12S2 and a molecular weight of 1647.83 g/mol. Its IUPAC name is 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• PubChem CID: 170322547
• Molecular Formula: C85H88F6N12O12S2
• Molecular Weight: 1647.83 g/mol
• Exact Mass: 1646.60
• IUPAC Name: 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OCCN2CCN(CC(=O)O)CC2)c1C(F)(F)F.COC(=O)CN1CCN(CCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C(F)(F)F)CC1
• InChI: InChI=1S/C43H45F3N6O6S.C42H43F3N6O6S/c1-42(2,3)58-40(55)38-29(28-10-8-13-33(37(28)43(44,45)46)57-24-23-50-19-21-51(22-20-50)26-36(53)56-4)15-16-35(48-38)52-18-17-27-9-7-11-30(31(27)25-52)39(54)49-41-47-32-12-5-6-14-34(32)59-41;1-41(2,3)57-39(55)37-28(27-9-7-12-32(36(27)42(43,44)45)56-23-22-49-18-20-50(21-19-49)25-35(52)53)14-15-34(47-37)51-17-16-26-8-6-10-29(30(26)24-51)38(54)48-40-46-31-11-4-5-13-33(31)58-40/h5-16H,17-26H2,1-4H3,(H,47,49,54);4-15H,16-25H2,1-3H3,(H,52,53)(H,46,48,54)
• InChIKey: XLQNITMPSUQMIW-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 263.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.83
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The IUPAC name of 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 170322547) is 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The canonical SMILES for 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cccc(OCCN2CCN(CC(=O)O)CC2)c1C(F)(F)F.COC(=O)CN1CCN(CCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

The InChIKey is XLQNITMPSUQMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N6O6S.C42H43F3N6O6S/c1-42(2,3)58-40(55)38-29(28-10-8-13-33(37(28)43(44,45)46)57-24-23-50-19-21-51(22-20-50)26-36(53)56-4)15-16-35(48-38)52-18-17-27-9-7-11-30(31(27)25-52)39(54)49-41-47-32-12-5-6-14-34(32)59-41;1-41(2,3)57-39(55)37-28(27-9-7-12-32(36(27)42(43,44)45)56-23-22-49-18-20-50(21-19-49)25-35(52)53)14-15-34(47-37)51-17-16-26-8-6-10-29(30(26)24-51)38(54)48-40-46-31-11-4-5-13-33(31)58-40/h5-16H,17-26H2,1-4H3,(H,47,49,54);4-15H,16-25H2,1-3H3,(H,52,53)(H,46,48,54).

What are the key properties of 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate?

2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1647.83 g/mol, XLogP of 14.55, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[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-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).