3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione

C44H53N9O4 — CID 170625481

IUPAC3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCN(c1cccc(N2CCC(N3CCC(Oc4cccc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C44H53N9O4/c1-49(39-14-15-42(55)46-44(39)56)30-6-4-7-31(24-30)51-20-16-29(17-21-51)50-22-18-35(19-23-50)57-36-9-5-8-32(25-36)53-33-12-13-34(53)28-52(27-33)40-26-38(47-48-43(40)45)37-10-2-3-11-41(37)54/h2-11,24-26,29,33-35,39,54H,12-23,27-28H2,1H3,(H2,45,48)(H,46,55,56)/t33-,34+,39?
InChIKeyVIAXHMUUEZEBEJ-AMLBMYBGSA-N
MW771.97 g/mol
LogP5.04
Rot. Bonds9

About 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione

3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 170625481) has the molecular formula C44H53N9O4 and a molecular weight of 771.97 g/mol. Its IUPAC name is 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
PubChem CID170625481
Molecular FormulaC44H53N9O4
Molecular Weight771.97 g/mol
Exact Mass771.42
IUPAC Name3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCN(c1cccc(N2CCC(N3CCC(Oc4cccc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O
InChIInChI=1S/C44H53N9O4/c1-49(39-14-15-42(55)46-44(39)56)30-6-4-7-31(24-30)51-20-16-29(17-21-51)50-22-18-35(19-23-50)57-36-9-5-8-32(25-36)53-33-12-13-34(53)28-52(27-33)40-26-38(47-48-43(40)45)37-10-2-3-11-41(37)54/h2-11,24-26,29,33-35,39,54H,12-23,27-28H2,1H3,(H2,45,48)(H,46,55,56)/t33-,34+,39?
InChIKeyVIAXHMUUEZEBEJ-AMLBMYBGSA-N
XLogP5.04
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.97
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-[4-[2-[4-[3-[(1R,5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylanilino]piperidine-2,6-dione
CID 170625608
3-[3-[1-[2-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-fluorophenoxy]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
CID 170624807
5-[4-[6-[2-[4-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]cyclohexyl]acetyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167326840
4-[3-[(1S,5R)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]phenoxy]-N-[1-[1-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
CID 174364884
2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 164578500
2-amino-1-[4-[2-[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 164578455
(3S)-3-[4-[4-[4-[2-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
CID 170624747
2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 170624837
4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
CID 170624512
4-[3-[(1S,5S)-7-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-5-fluorophenoxy]-N-[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
CID 177116135
5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167326876
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
CID 171038136

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione (CID 170625481) is 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione is CN(c1cccc(N2CCC(N3CCC(Oc4cccc(N5[C@@H]6CC[C@H]5CN(c5cc(-c7ccccc7O)nnc5N)C6)c4)CC3)CC2)c1)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
The InChIKey is VIAXHMUUEZEBEJ-AMLBMYBGSA-N. The full InChI is InChI=1S/C44H53N9O4/c1-49(39-14-15-42(55)46-44(39)56)30-6-4-7-31(24-30)51-20-16-29(17-21-51)50-22-18-35(19-23-50)57-36-9-5-8-32(25-36)53-33-12-13-34(53)28-52(27-33)40-26-38(47-48-43(40)45)37-10-2-3-11-41(37)54/h2-11,24-26,29,33-35,39,54H,12-23,27-28H2,1H3,(H2,45,48)(H,46,55,56)/t33-,34+,39?.
What are the key properties of 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione?
3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 771.97 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[3-[(1R,5S)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenoxy]piperidin-1-yl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 170625481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).