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

C31H42N8O5 — CID 166965895

IUPAC2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(C[C@@H](C)Oc3cc(CC(=O)N4CC[C@@H](O)C4)on3)C2)CC1
InChIInChI=1S/C31H42N8O5/c1-21(43-29-15-24(44-35-29)16-30(42)39-10-8-23(40)20-39)18-36-9-7-22(19-36)37-11-13-38(14-12-37)27-17-26(33-34-31(27)32-2)25-5-3-4-6-28(25)41/h3-6,15,17,21-23,40-41H,7-14,16,18-20H2,1-2H3,(H,32,34)/t21-,22?,23-/m1/s1
InChIKeyJCPBJZJGYSDQGI-OJVMETQDSA-N
MW606.73 g/mol
LogP1.68
Rot. Bonds10

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

2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 166965895) has the molecular formula C31H42N8O5 and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID166965895
Molecular FormulaC31H42N8O5
Molecular Weight606.73 g/mol
Exact Mass606.33
IUPAC Name2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(C[C@@H](C)Oc3cc(CC(=O)N4CC[C@@H](O)C4)on3)C2)CC1
InChIInChI=1S/C31H42N8O5/c1-21(43-29-15-24(44-35-29)16-30(42)39-10-8-23(40)20-39)18-36-9-7-22(19-36)37-11-13-38(14-12-37)27-17-26(33-34-31(27)32-2)25-5-3-4-6-28(25)41/h3-6,15,17,21-23,40-41H,7-14,16,18-20H2,1-2H3,(H,32,34)/t21-,22?,23-/m1/s1
InChIKeyJCPBJZJGYSDQGI-OJVMETQDSA-N
XLogP1.68
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 166965895) is 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(C[C@@H](C)Oc3cc(CC(=O)N4CC[C@@H](O)C4)on3)C2)CC1.
What is the InChIKey of 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is JCPBJZJGYSDQGI-OJVMETQDSA-N. The full InChI is InChI=1S/C31H42N8O5/c1-21(43-29-15-24(44-35-29)16-30(42)39-10-8-23(40)20-39)18-36-9-7-22(19-36)37-11-13-38(14-12-37)27-17-26(33-34-31(27)32-2)25-5-3-4-6-28(25)41/h3-6,15,17,21-23,40-41H,7-14,16,18-20H2,1-2H3,(H,32,34)/t21-,22?,23-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 606.73 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-[3-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]propan-2-yl]oxy-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166965895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).