tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate

C49H56N6O5S — CID 91519793

About tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate

tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate (PubChem CID 91519793) has the molecular formula C49H56N6O5S and a molecular weight of 841.09 g/mol. Its IUPAC name is tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate
• PubChem CID: 91519793
• Molecular Formula: C49H56N6O5S
• Molecular Weight: 841.09 g/mol
• Exact Mass: 840.40
• IUPAC Name: tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate
• SMILES: CCCCN(C)CCOc1ccc(-c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)N(C)c6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)cc2)nc1
• InChI: InChI=1S/C49H56N6O5S/c1-7-8-27-53(5)29-31-59-38-23-24-41(50-32-38)35-18-21-37(22-19-35)58-30-12-14-36-20-25-44(52-45(36)47(57)60-49(2,3)4)55-28-26-34-13-11-15-39(40(34)33-55)46(56)54(6)48-51-42-16-9-10-17-43(42)61-48/h9-11,13,15-25,32H,7-8,12,14,26-31,33H2,1-6H3
• InChIKey: HZJBJAFRIWRXJG-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 110.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.09
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
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-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate (CID 91519793) is tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate is CCCCN(C)CCOc1ccc(-c2ccc(OCCCc3ccc(N4CCc5cccc(C(=O)N(C)c6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)cc2)nc1.

What is the InChIKey of tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate?

The InChIKey is HZJBJAFRIWRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N6O5S/c1-7-8-27-53(5)29-31-59-38-23-24-41(50-32-38)35-18-21-37(22-19-35)58-30-12-14-36-20-25-44(52-45(36)47(57)60-49(2,3)4)55-28-26-34-13-11-15-39(40(34)33-55)46(56)54(6)48-51-42-16-9-10-17-43(42)61-48/h9-11,13,15-25,32H,7-8,12,14,26-31,33H2,1-6H3.

What are the key properties of tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate?

tert-butyl 6-[8-[1,3-benzothiazol-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate has a molecular weight of 841.09 g/mol, XLogP of 9.67, 17 rotatable bonds, 0 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-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[5-[2-[butyl(methyl)amino]ethoxy]-2-pyridinyl]phenoxy]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 91519793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).