2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C41H57N9O5 — CID 139577176

IUPAC2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCCN2CCN(CC#CCN3CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C3)CC2)no1
InChIInChI=1S/C41H57N9O5/c1-30(2)38(40(52)50-16-8-9-31(50)3)36-28-37(45-55-36)53-25-23-47-21-19-46(20-22-47)14-6-7-15-48-24-26-54-41(29-48)12-17-49(18-13-41)34-27-33(43-44-39(34)42)32-10-4-5-11-35(32)51/h4-5,10-11,27-28,30-31,38,51H,8-9,12-26,29H2,1-3H3,(H2,42,44)
InChIKeyFEXRYJYZRIWVRX-UHFFFAOYSA-N
MW755.96 g/mol
LogP3.54
Rot. Bonds11

About 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 139577176) has the molecular formula C41H57N9O5 and a molecular weight of 755.96 g/mol. Its IUPAC name is 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
PubChem CID139577176
Molecular FormulaC41H57N9O5
Molecular Weight755.96 g/mol
Exact Mass755.45
IUPAC Name2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCCN2CCN(CC#CCN3CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C3)CC2)no1
InChIInChI=1S/C41H57N9O5/c1-30(2)38(40(52)50-16-8-9-31(50)3)36-28-37(45-55-36)53-25-23-47-21-19-46(20-22-47)14-6-7-15-48-24-26-54-41(29-48)12-17-49(18-13-41)34-27-33(43-44-39(34)42)32-10-4-5-11-35(32)51/h4-5,10-11,27-28,30-31,38,51H,8-9,12-26,29H2,1-3H3,(H2,42,44)
InChIKeyFEXRYJYZRIWVRX-UHFFFAOYSA-N
XLogP3.54
TPSA149.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 139577176) is 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CC(C)C(C(=O)N1CCCC1C)c1cc(OCCN2CCN(CC#CCN3CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C3)CC2)no1.
What is the InChIKey of 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is FEXRYJYZRIWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N9O5/c1-30(2)38(40(52)50-16-8-9-31(50)3)36-28-37(45-55-36)53-25-23-47-21-19-46(20-22-47)14-6-7-15-48-24-26-54-41(29-48)12-17-49(18-13-41)34-27-33(43-44-39(34)42)32-10-4-5-11-35(32)51/h4-5,10-11,27-28,30-31,38,51H,8-9,12-26,29H2,1-3H3,(H2,42,44).
What are the key properties of 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?
2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 755.96 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[4-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]but-2-ynyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 139577176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).