tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

C46H53N5O6S — CID 170322260

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322260) has the molecular formula C46H53N5O6S and a molecular weight of 804.03 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322260
• Molecular Formula: C46H53N5O6S
• Molecular Weight: 804.03 g/mol
• Exact Mass: 803.37
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CN1CCC[C@H](CCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)C1
• InChI: InChI=1S/C46H53N5O6S/c1-6-55-41(52)29-50-24-11-13-31(27-50)14-12-26-56-38-19-10-16-33(30(38)2)34-21-22-40(48-42(34)44(54)57-46(3,4)5)51-25-23-32-15-9-17-35(36(32)28-51)43(53)49-45-47-37-18-7-8-20-39(37)58-45/h7-10,15-22,31H,6,11-14,23-29H2,1-5H3,(H,47,49,53)/t31-/m1/s1
• InChIKey: BRFCYCSXPOUTPL-WJOKGBTCSA-N
• XLogP: 8.87
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.03
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322260) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is CCOC(=O)CN1CCC[C@H](CCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)C1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is BRFCYCSXPOUTPL-WJOKGBTCSA-N. The full InChI is InChI=1S/C46H53N5O6S/c1-6-55-41(52)29-50-24-11-13-31(27-50)14-12-26-56-38-19-10-16-33(30(38)2)34-21-22-40(48-42(34)44(54)57-46(3,4)5)51-25-23-32-15-9-17-35(36(32)28-51)43(53)49-45-47-37-18-7-8-20-39(37)58-45/h7-10,15-22,31H,6,11-14,23-29H2,1-5H3,(H,47,49,53)/t31-/m1/s1.

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 804.03 g/mol, XLogP of 8.87, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3R)-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).