tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate

C44H42N4O6S — CID 170321359

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321359) has the molecular formula C44H42N4O6S and a molecular weight of 754.91 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-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-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321359
• Molecular Formula: C44H42N4O6S
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.28
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: COC(=O)CCc1ccc(Oc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)cc1
• InChI: InChI=1S/C44H42N4O6S/c1-27-31(11-9-14-36(27)53-30-19-16-28(17-20-30)18-23-39(49)52-5)32-21-22-38(46-40(32)42(51)54-44(2,3)4)48-25-24-29-10-8-12-33(34(29)26-48)41(50)47-43-45-35-13-6-7-15-37(35)55-43/h6-17,19-22H,18,23-26H2,1-5H3,(H,45,47,50)
• InChIKey: WYYNNSPGXJNNRU-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-(3-methoxy-3-oxopropyl)phenoxy]-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-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321359) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-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-[4-(3-methoxy-3-oxopropyl)phenoxy]-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-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate is COC(=O)CCc1ccc(Oc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)cc1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is WYYNNSPGXJNNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O6S/c1-27-31(11-9-14-36(27)53-30-19-16-28(17-20-30)18-23-39(49)52-5)32-21-22-38(46-40(32)42(51)54-44(2,3)4)48-25-24-29-10-8-12-33(34(29)26-48)41(50)47-43-45-35-13-6-7-15-37(35)55-43/h6-17,19-22H,18,23-26H2,1-5H3,(H,45,47,50).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 754.91 g/mol, XLogP of 9.33, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-[4-(3-methoxy-3-oxopropyl)phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).