2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C27H26N6O2 — CID 164578500

IUPAC2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C27H26N6O2/c28-27-25(15-24(30-31-27)23-6-1-2-7-26(23)34)32-16-19-8-9-20(17-32)33(19)18-4-3-5-22(14-18)35-21-10-12-29-13-11-21/h1-7,10-15,19-20,34H,8-9,16-17H2,(H2,28,31)
InChIKeyPTMWEYOGQLJYQR-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.48
Rot. Bonds5

About 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 164578500) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID164578500
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C27H26N6O2/c28-27-25(15-24(30-31-27)23-6-1-2-7-26(23)34)32-16-19-8-9-20(17-32)33(19)18-4-3-5-22(14-18)35-21-10-12-29-13-11-21/h1-7,10-15,19-20,34H,8-9,16-17H2,(H2,28,31)
InChIKeyPTMWEYOGQLJYQR-UHFFFAOYSA-N
XLogP4.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137277875
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
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
2-[6-amino-5-[8-[3-(piperazin-1-ylmethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol;hydrobromide
CID 164578458
2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467170
benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
CID 170625891
2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002
methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639266
2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466661
2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 176563915
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 164578500) is 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(Oc2ccncc2)c1.
What is the InChIKey of 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is PTMWEYOGQLJYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c28-27-25(15-24(30-31-27)23-6-1-2-7-26(23)34)32-16-19-8-9-20(17-32)33(19)18-4-3-5-22(14-18)35-21-10-12-29-13-11-21/h1-7,10-15,19-20,34H,8-9,16-17H2,(H2,28,31).
What are the key properties of 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 466.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 164578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).