methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate

C41H43N7O4S — CID 170320919

About methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate

methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate (PubChem CID 170320919) has the molecular formula C41H43N7O4S and a molecular weight of 729.91 g/mol. Its IUPAC name is methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate
• PubChem CID: 170320919
• Molecular Formula: C41H43N7O4S
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.31
• IUPAC Name: methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C
• InChI: InChI=1S/C41H43N7O4S/c1-24-31(20-43-48(24)23-41-17-25-14-26(18-41)16-27(15-25)19-41)29-10-11-35(45-37(29)39(51)42-21-36(49)52-2)47-13-12-28-6-5-7-30(32(28)22-47)38(50)46-40-44-33-8-3-4-9-34(33)53-40/h3-11,20,25-27H,12-19,21-23H2,1-2H3,(H,42,51)(H,44,46,50)
• InChIKey: NLHGPFHMCZYVER-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate (CID 170320919) is methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C.

What is the InChIKey of methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate?

The InChIKey is NLHGPFHMCZYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N7O4S/c1-24-31(20-43-48(24)23-41-17-25-14-26(18-41)16-27(15-25)19-41)29-10-11-35(45-37(29)39(51)42-21-36(49)52-2)47-13-12-28-6-5-7-30(32(28)22-47)38(50)46-40-44-33-8-3-4-9-34(33)53-40/h3-11,20,25-27H,12-19,21-23H2,1-2H3,(H,42,51)(H,44,46,50).

What are the key properties of methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate?

methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate has a molecular weight of 729.91 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 170320919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).