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

C47H55N5O6S — CID 170321214

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321214) has the molecular formula C47H55N5O6S and a molecular weight of 818.05 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321214
• Molecular Formula: C47H55N5O6S
• Molecular Weight: 818.05 g/mol
• Exact Mass: 817.39
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: CCOC(=O)CN1CCC([C@@H](C)CCOc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c(C)c2)CC1
• InChI: InChI=1S/C47H55N5O6S/c1-7-56-42(53)29-51-23-19-32(20-24-51)30(2)22-26-57-34-15-16-35(31(3)27-34)36-17-18-41(49-43(36)45(55)58-47(4,5)6)52-25-21-33-11-10-12-37(38(33)28-52)44(54)50-46-48-39-13-8-9-14-40(39)59-46/h8-18,27,30,32H,7,19-26,28-29H2,1-6H3,(H,48,50,54)/t30-/m0/s1
• InChIKey: UQXNCQUUFHQKFP-PMERELPUSA-N
• XLogP: 9.12
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.05
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321214) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is CCOC(=O)CN1CCC([C@@H](C)CCOc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)OC(C)(C)C)c(C)c2)CC1.

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

The InChIKey is UQXNCQUUFHQKFP-PMERELPUSA-N. The full InChI is InChI=1S/C47H55N5O6S/c1-7-56-42(53)29-51-23-19-32(20-24-51)30(2)22-26-57-34-15-16-35(31(3)27-34)36-17-18-41(49-43(36)45(55)58-47(4,5)6)52-25-21-33-11-10-12-37(38(33)28-52)44(54)50-46-48-39-13-8-9-14-40(39)59-46/h8-18,27,30,32H,7,19-26,28-29H2,1-6H3,(H,48,50,54)/t30-/m0/s1.

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[(3S)-3-[1-(2-ethoxy-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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 818.05 g/mol, XLogP of 9.12, 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-[4-[(3S)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).