ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate

C40H51N7O3 — CID 163401301

About ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate

ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate (PubChem CID 163401301) has the molecular formula C40H51N7O3 and a molecular weight of 677.89 g/mol. Its IUPAC name is ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate
• PubChem CID: 163401301
• Molecular Formula: C40H51N7O3
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.41
• IUPAC Name: ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate
• SMILES: CCOC(=O)C1CCC2(CC1)CC(N1CCC(c3cnc(C45CC6CC4C(CN(c4cc(-c7ccccc7O)nnc4N)C6)C5)nc3)CC1)C2
• InChI: InChI=1S/C40H51N7O3/c1-2-50-37(49)27-7-11-39(12-8-27)19-30(20-39)46-13-9-26(10-14-46)29-21-42-38(43-22-29)40-17-25-15-32(40)28(18-40)24-47(23-25)34-16-33(44-45-36(34)41)31-5-3-4-6-35(31)48/h3-6,16,21-22,25-28,30,32,48H,2,7-15,17-20,23-24H2,1H3,(H2,41,45)
• InChIKey: GYOIWUFSSUGBMW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate?

The IUPAC name of ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate (CID 163401301) is ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate?

The canonical SMILES for ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate is CCOC(=O)C1CCC2(CC1)CC(N1CCC(c3cnc(C45CC6CC4C(CN(c4cc(-c7ccccc7O)nnc4N)C6)C5)nc3)CC1)C2.

What is the InChIKey of ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate?

The InChIKey is GYOIWUFSSUGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O3/c1-2-50-37(49)27-7-11-39(12-8-27)19-30(20-39)46-13-9-26(10-14-46)29-21-42-38(43-22-29)40-17-25-15-32(40)28(18-40)24-47(23-25)34-16-33(44-45-36(34)41)31-5-3-4-6-35(31)48/h3-6,16,21-22,25-28,30,32,48H,2,7-15,17-20,23-24H2,1H3,(H2,41,45).

What are the key properties of ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate?

ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate has a molecular weight of 677.89 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-5-azatricyclo[5.2.1.03,9]decan-1-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 163401301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).