6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C43H44N6O4S — CID 145415913

IUPAC6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)C)(C3)C2
InChIInChI=1S/C43H44N6O4S/c1-25(2)53-43-21-40(4)18-41(5,22-43)20-42(19-40,23-43)24-49-26(3)31(17-45-49)28-11-13-32(46-36(28)38(51)52)27-10-12-33-30(16-27)29(14-15-44-33)37(50)48-39-47-34-8-6-7-9-35(34)54-39/h6-17,25H,18-24H2,1-5H3,(H,51,52)(H,47,48,50)
InChIKeyUZVYRKJRGHMIOZ-UHFFFAOYSA-N
MW740.93 g/mol
LogP9.57
Rot. Bonds9

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 145415913) has the molecular formula C43H44N6O4S and a molecular weight of 740.93 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID145415913
Molecular FormulaC43H44N6O4S
Molecular Weight740.93 g/mol
Exact Mass740.31
IUPAC Name6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)C)(C3)C2
InChIInChI=1S/C43H44N6O4S/c1-25(2)53-43-21-40(4)18-41(5,22-43)20-42(19-40,23-43)24-49-26(3)31(17-45-49)28-11-13-32(46-36(28)38(51)52)27-10-12-33-30(16-27)29(14-15-44-33)37(50)48-39-47-34-8-6-7-9-35(34)54-39/h6-17,25H,18-24H2,1-5H3,(H,51,52)(H,47,48,50)
InChIKeyUZVYRKJRGHMIOZ-UHFFFAOYSA-N
XLogP9.57
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 145415913) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3ccc4nccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)C)(C3)C2.
What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is UZVYRKJRGHMIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O4S/c1-25(2)53-43-21-40(4)18-41(5,22-43)20-42(19-40,23-43)24-49-26(3)31(17-45-49)28-11-13-32(46-36(28)38(51)52)27-10-12-33-30(16-27)29(14-15-44-33)37(50)48-39-47-34-8-6-7-9-35(34)54-39/h6-17,25H,18-24H2,1-5H3,(H,51,52)(H,47,48,50).
What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 740.93 g/mol, XLogP of 9.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)quinolin-6-yl]-3-[1-[(3,5-dimethyl-7-propan-2-yloxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145415913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).