tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C43H45N5O4S — CID 89498474

About tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 89498474) has the molecular formula C43H45N5O4S and a molecular weight of 727.93 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 89498474
• Molecular Formula: C43H45N5O4S
• Molecular Weight: 727.93 g/mol
• Exact Mass: 727.32
• IUPAC Name: tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1ccnc(OCC23CC4CC(CC(C4)C2)C3)c1
• InChI: InChI=1S/C43H45N5O4S/c1-42(2,3)52-40(50)38-31(30-13-15-44-37(20-30)51-25-43-21-26-17-27(22-43)19-28(18-26)23-43)11-12-36(46-38)48-16-14-29-7-6-8-32(33(29)24-48)39(49)47-41-45-34-9-4-5-10-35(34)53-41/h4-13,15,20,26-28H,14,16-19,21-25H2,1-3H3,(H,45,47,49)
• InChIKey: DDJAVBBQMLOMQP-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.93
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498474) is tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1ccnc(OCC23CC4CC(CC(C4)C2)C3)c1.

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

The InChIKey is DDJAVBBQMLOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O4S/c1-42(2,3)52-40(50)38-31(30-13-15-44-37(20-30)51-25-43-21-26-17-27(22-43)19-28(18-26)23-43)11-12-36(46-38)48-16-14-29-7-6-8-32(33(29)24-48)39(49)47-41-45-34-9-4-5-10-35(34)53-41/h4-13,15,20,26-28H,14,16-19,21-25H2,1-3H3,(H,45,47,49).

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

tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 727.93 g/mol, XLogP of 9.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(1-adamantylmethoxy)-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).