4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid

C26H33N7O6 — CID 137054001

About 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid

4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid (PubChem CID 137054001) has the molecular formula C26H33N7O6 and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid
• PubChem CID: 137054001
• Molecular Formula: C26H33N7O6
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)N5CCN(C(=O)O)CC5)cccc4nn23)CC1
• InChI: InChI=1S/C26H33N7O6/c1-26(2,3)39-25(38)32-9-7-16(8-10-32)19-15-20(34)28-22-21-17(5-4-6-18(21)29-33(19)22)27-23(35)30-11-13-31(14-12-30)24(36)37/h4-6,15-16H,7-14H2,1-3H3,(H,27,35)(H,28,34)(H,36,37)
• InChIKey: XEBSXYXZOQGSFH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 152.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid (CID 137054001) is 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(NC(=O)N5CCN(C(=O)O)CC5)cccc4nn23)CC1.

What is the InChIKey of 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid?

The InChIKey is XEBSXYXZOQGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O6/c1-26(2,3)39-25(38)32-9-7-16(8-10-32)19-15-20(34)28-22-21-17(5-4-6-18(21)29-33(19)22)27-23(35)30-11-13-31(14-12-30)24(36)37/h4-6,15-16H,7-14H2,1-3H3,(H,27,35)(H,28,34)(H,36,37).

What are the key properties of 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid?

4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137054001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).