methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate

C30H41N7O4 — CID 170612913

About methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate

methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate (PubChem CID 170612913) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate
• PubChem CID: 170612913
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate
• SMILES: COC(=O)C1CC2(C1)CC(N1CCN(C(=O)CN(C)CCN3CCNc4nnc(-c5ccccc5O)cc43)CC1)C2
• InChI: InChI=1S/C30H41N7O4/c1-34(9-10-36-8-7-31-28-25(36)15-24(32-33-28)23-5-3-4-6-26(23)38)20-27(39)37-13-11-35(12-14-37)22-18-30(19-22)16-21(17-30)29(40)41-2/h3-6,15,21-22,38H,7-14,16-20H2,1-2H3,(H,31,33)
• InChIKey: ANMDHSAHSZWHNQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 114.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate?

The IUPAC name of methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate (CID 170612913) is methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate.

What is the SMILES notation for methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate?

The canonical SMILES for methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(C1)CC(N1CCN(C(=O)CN(C)CCN3CCNc4nnc(-c5ccccc5O)cc43)CC1)C2.

What is the InChIKey of methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate?

The InChIKey is ANMDHSAHSZWHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O4/c1-34(9-10-36-8-7-31-28-25(36)15-24(32-33-28)23-5-3-4-6-26(23)38)20-27(39)37-13-11-35(12-14-37)22-18-30(19-22)16-21(17-30)29(40)41-2/h3-6,15,21-22,38H,7-14,16-20H2,1-2H3,(H,31,33).

What are the key properties of methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate?

methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate has a molecular weight of 563.70 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[2-[3-(2-hydroxyphenyl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-5-yl]ethyl-methylamino]acetyl]piperazin-1-yl]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 170612913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).