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

C46H53N5O6S — CID 170322355

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322355) 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-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322355
• 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-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: COC(=O)CN1CCC(CCCCOc2cccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c2C)CC1
• InChI: InChI=1S/C46H53N5O6S/c1-30-33(14-11-17-38(30)56-27-9-8-12-31-21-24-50(25-22-31)29-41(52)55-5)34-19-20-40(48-42(34)44(54)57-46(2,3)4)51-26-23-32-13-10-15-35(36(32)28-51)43(53)49-45-47-37-16-6-7-18-39(37)58-45/h6-7,10-11,13-20,31H,8-9,12,21-29H2,1-5H3,(H,47,49,53)
• InChIKey: JXBIZHGTXQGCGA-UHFFFAOYSA-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-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322355) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is COC(=O)CN1CCC(CCCCOc2cccc(-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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is JXBIZHGTXQGCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O6S/c1-30-33(14-11-17-38(30)56-27-9-8-12-31-21-24-50(25-22-31)29-41(52)55-5)34-19-20-40(48-42(34)44(54)57-46(2,3)4)51-26-23-32-13-10-15-35(36(32)28-51)43(53)49-45-47-37-16-6-7-18-39(37)58-45/h6-7,10-11,13-20,31H,8-9,12,21-29H2,1-5H3,(H,47,49,53).

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-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-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-[4-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).