6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C38H42N8O3S — CID 163384811

IUPAC6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C38H42N8O3S/c1-4-49-38-17-24-14-25(18-38)16-37(15-24,20-38)21-46-23(3)28(19-39-46)27-11-12-31(41-32(27)35(47)48)45-13-7-8-26-22(2)33(43-44-34(26)45)42-36-40-29-9-5-6-10-30(29)50-36/h5-6,9-12,19,24-25H,4,7-8,13-18,20-21H2,1-3H3,(H,47,48)(H,40,42,43)
InChIKeyLWCCFZZKXUNNAG-UHFFFAOYSA-N
MW690.87 g/mol
LogP7.86
Rot. Bonds9

About 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 163384811) has the molecular formula C38H42N8O3S and a molecular weight of 690.87 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID163384811
Molecular FormulaC38H42N8O3S
Molecular Weight690.87 g/mol
Exact Mass690.31
IUPAC Name6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)(C3)C1)C2
InChIInChI=1S/C38H42N8O3S/c1-4-49-38-17-24-14-25(18-38)16-37(15-24,20-38)21-46-23(3)28(19-39-46)27-11-12-31(41-32(27)35(47)48)45-13-7-8-26-22(2)33(43-44-34(26)45)42-36-40-29-9-5-6-10-30(29)50-36/h5-6,9-12,19,24-25H,4,7-8,13-18,20-21H2,1-3H3,(H,47,48)(H,40,42,43)
InChIKeyLWCCFZZKXUNNAG-UHFFFAOYSA-N
XLogP7.86
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 163384811) is 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c4C)(C3)C1)C2.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is LWCCFZZKXUNNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O3S/c1-4-49-38-17-24-14-25(18-38)16-37(15-24,20-38)21-46-23(3)28(19-39-46)27-11-12-31(41-32(27)35(47)48)45-13-7-8-26-22(2)33(43-44-34(26)45)42-36-40-29-9-5-6-10-30(29)50-36/h5-6,9-12,19,24-25H,4,7-8,13-18,20-21H2,1-3H3,(H,47,48)(H,40,42,43).
What are the key properties of 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 690.87 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[(3-ethoxy-1-adamantyl)methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 163384811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).