4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid

C37H45N5O3 — CID 163401520

About 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid

4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 163401520) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 163401520
• Molecular Formula: C37H45N5O3
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.35
• IUPAC Name: 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CC3C(C1)CC3(c1ccc(C3CCN(C4CCC(C(=O)O)CC4)CC3)cc1)C2
• InChI: InChI=1S/C37H45N5O3/c38-35-33(18-32(39-40-35)30-3-1-2-4-34(30)43)42-21-23-17-31-27(22-42)20-37(31,19-23)28-9-5-24(6-10-28)25-13-15-41(16-14-25)29-11-7-26(8-12-29)36(44)45/h1-6,9-10,18,23,25-27,29,31,43H,7-8,11-17,19-22H2,(H2,38,40)(H,44,45)
• InChIKey: MGARBDQWXFPWMS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid (CID 163401520) is 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid is Nc1nnc(-c2ccccc2O)cc1N1CC2CC3C(C1)CC3(c1ccc(C3CCN(C4CCC(C(=O)O)CC4)CC3)cc1)C2.

What is the InChIKey of 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is MGARBDQWXFPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3/c38-35-33(18-32(39-40-35)30-3-1-2-4-34(30)43)42-21-23-17-31-27(22-42)20-37(31,19-23)28-9-5-24(6-10-28)25-13-15-41(16-14-25)29-11-7-26(8-12-29)36(44)45/h1-6,9-10,18,23,25-27,29,31,43H,7-8,11-17,19-22H2,(H2,38,40)(H,44,45).

What are the key properties of 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 607.80 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]phenyl]piperidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163401520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).