3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid

C21H33N5O3 — CID 156606354

About 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid

3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 156606354) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
• PubChem CID: 156606354
• Molecular Formula: C21H33N5O3
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.26
• IUPAC Name: 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid
• SMILES: CN1CCN(C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2CCC(=O)O)CC1
• InChI: InChI=1S/C21H33N5O3/c1-24-10-12-25(13-11-24)18-8-9-26(14-15(18)6-7-19(27)28)21(29)20-16-4-2-3-5-17(16)22-23-20/h15,18H,2-14H2,1H3,(H,22,23)(H,27,28)
• InChIKey: GDDOQOCNCBBVPR-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 92.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid (CID 156606354) is 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid is CN1CCN(C2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2CCC(=O)O)CC1.

What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid?

The InChIKey is GDDOQOCNCBBVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-24-10-12-25(13-11-24)18-8-9-26(14-15(18)6-7-19(27)28)21(29)20-16-4-2-3-5-17(16)22-23-20/h15,18H,2-14H2,1H3,(H,22,23)(H,27,28).

What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid?

3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 403.53 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylpiperazin-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 156606354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).