2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C35H49N9O5 — CID 174171174

About 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 174171174) has the molecular formula C35H49N9O5 and a molecular weight of 675.84 g/mol. Its IUPAC name is 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• PubChem CID: 174171174
• Molecular Formula: C35H49N9O5
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.39
• IUPAC Name: 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
• SMILES: CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(C3CCN(CCOc4cc(CC(=O)N5CC[C@@H](O)C5)on4)C3)CC2)CC1
• InChI: InChI=1S/C35H49N9O5/c1-36-35-31(22-30(37-38-35)29-4-2-3-5-32(29)46)43-16-14-42(15-17-43)25-7-11-41(12-8-25)26-6-10-40(23-26)18-19-48-33-20-28(49-39-33)21-34(47)44-13-9-27(45)24-44/h2-5,20,22,25-27,45-46H,6-19,21,23-24H2,1H3,(H,36,38)/t26?,27-/m1/s1
• InChIKey: ZBFTUKMNFAMNPF-SSYAZFEXSA-N
• XLogP: 1.75
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 174171174) is 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(C3CCN(CCOc4cc(CC(=O)N5CC[C@@H](O)C5)on4)C3)CC2)CC1.

What is the InChIKey of 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

The InChIKey is ZBFTUKMNFAMNPF-SSYAZFEXSA-N. The full InChI is InChI=1S/C35H49N9O5/c1-36-35-31(22-30(37-38-35)29-4-2-3-5-32(29)46)43-16-14-42(15-17-43)25-7-11-41(12-8-25)26-6-10-40(23-26)18-19-48-33-20-28(49-39-33)21-34(47)44-13-9-27(45)24-44/h2-5,20,22,25-27,45-46H,6-19,21,23-24H2,1H3,(H,36,38)/t26?,27-/m1/s1.

What are the key properties of 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?

2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 675.84 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]pyrrolidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 174171174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).