ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde

C56H81N11O5 — CID 166458935

About ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde

ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde (PubChem CID 166458935) has the molecular formula C56H81N11O5 and a molecular weight of 988.34 g/mol. Its IUPAC name is ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde.

Molecular Properties

• Compound Name: ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde
• PubChem CID: 166458935
• Molecular Formula: C56H81N11O5
• Molecular Weight: 988.34 g/mol
• Exact Mass: 987.64
• IUPAC Name: ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde
• SMILES: C#Cc1ccc([C@H](C)NC2CC(O)CN2C(=O)C(c2cc(N3CCC(N4CCC(N5CCC(CN6CCN(c7cc(-c8ccccc8O)nnc7NC)CC6)CC5)CC4)CC3)no2)C(C)C)cc1.C=O.CC
• InChI: InChI=1S/C53H73N11O4.C2H6.CH2O/c1-6-38-11-13-40(14-12-38)37(4)55-49-31-43(65)35-64(49)53(67)51(36(2)3)48-33-50(58-68-48)63-25-19-42(20-26-63)61-23-17-41(18-24-61)60-21-15-39(16-22-60)34-59-27-29-62(30-28-59)46-32-45(56-57-52(46)54-5)44-9-7-8-10-47(44)66;2*1-2/h1,7-14,32-33,36-37,39,41-43,49,51,55,65-66H,15-31,34-35H2,2-5H3,(H,54,57);1-2H3;1H2/t37-,43?,49?,51?;;/m0../s1
• InChIKey: ZCONFXIDSFVHAO-XDACJNTBSA-N
• XLogP: 6.68
• TPSA: 169.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.34
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde?

The IUPAC name of ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde (CID 166458935) is ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde.

What is the SMILES notation for ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde?

The canonical SMILES for ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde is C#Cc1ccc([C@H](C)NC2CC(O)CN2C(=O)C(c2cc(N3CCC(N4CCC(N5CCC(CN6CCN(c7cc(-c8ccccc8O)nnc7NC)CC6)CC5)CC4)CC3)no2)C(C)C)cc1.C=O.CC.

What is the InChIKey of ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde?

The InChIKey is ZCONFXIDSFVHAO-XDACJNTBSA-N. The full InChI is InChI=1S/C53H73N11O4.C2H6.CH2O/c1-6-38-11-13-40(14-12-38)37(4)55-49-31-43(65)35-64(49)53(67)51(36(2)3)48-33-50(58-68-48)63-25-19-42(20-26-63)61-23-17-41(18-24-61)60-21-15-39(16-22-60)34-59-27-29-62(30-28-59)46-32-45(56-57-52(46)54-5)44-9-7-8-10-47(44)66;2*1-2/h1,7-14,32-33,36-37,39,41-43,49,51,55,65-66H,15-31,34-35H2,2-5H3,(H,54,57);1-2H3;1H2/t37-,43?,49?,51?;;/m0../s1.

What are the key properties of ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde?

ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde has a molecular weight of 988.34 g/mol, XLogP of 6.68, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[2-[[(1S)-1-(4-ethynylphenyl)ethyl]amino]-4-hydroxypyrrolidin-1-yl]-2-[3-[4-[4-[4-[[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutan-1-one;formaldehyde is sourced from PubChem (CID 166458935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).