3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

C41H40N6O4S — CID 121405550

IUPAC3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(-c6ccc7cccc(C(=O)Nc8nc9ncccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C41H40N6O4S/c1-24-30(16-43-47(24)23-40-18-38(2)17-39(3,19-40)21-41(20-38,22-40)51-4)27-12-13-31(44-33(27)36(49)50)26-11-10-25-7-5-8-28(29(25)15-26)35(48)46-37-45-34-32(52-37)9-6-14-42-34/h5-16H,17-23H2,1-4H3,(H,49,50)(H,42,45,46,48)
InChIKeyQSICJXSOLUKDQS-UHFFFAOYSA-N
MW712.88 g/mol
LogP8.79
Rot. Bonds8

About 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 121405550) has the molecular formula C41H40N6O4S and a molecular weight of 712.88 g/mol. Its IUPAC name is 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
PubChem CID121405550
Molecular FormulaC41H40N6O4S
Molecular Weight712.88 g/mol
Exact Mass712.28
IUPAC Name3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(-c6ccc7cccc(C(=O)Nc8nc9ncccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C41H40N6O4S/c1-24-30(16-43-47(24)23-40-18-38(2)17-39(3,19-40)21-41(20-38,22-40)51-4)27-12-13-31(44-33(27)36(49)50)26-11-10-25-7-5-8-28(29(25)15-26)35(48)46-37-45-34-32(52-37)9-6-14-42-34/h5-16H,17-23H2,1-4H3,(H,49,50)(H,42,45,46,48)
InChIKeyQSICJXSOLUKDQS-UHFFFAOYSA-N
XLogP8.79
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 121405550) is 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is COC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(-c6ccc7cccc(C(=O)Nc8nc9ncccc9s8)c7c6)nc5C(=O)O)c4C)(C3)C1)C2.
What is the InChIKey of 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is QSICJXSOLUKDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O4S/c1-24-30(16-43-47(24)23-40-18-38(2)17-39(3,19-40)21-41(20-38,22-40)51-4)27-12-13-31(44-33(27)36(49)50)26-11-10-25-7-5-8-28(29(25)15-26)35(48)46-37-45-34-32(52-37)9-6-14-42-34/h5-16H,17-23H2,1-4H3,(H,49,50)(H,42,45,46,48).
What are the key properties of 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 712.88 g/mol, XLogP of 8.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methoxy-5,7-dimethyl-1-adamantyl)methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).