2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol

C22H23N5O — CID 137029439

IUPAC2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C22H23N5O/c23-22-20(11-19(24-25-22)18-8-4-5-9-21(18)28)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14H2,(H2,23,25)/t16-,17-/m0/s1
InChIKeyIIUJOLUWMOQOJA-IRXDYDNUSA-N
MW373.46 g/mol
LogP2.89
Rot. Bonds4

About 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol (PubChem CID 137029439) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol
PubChem CID137029439
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C22H23N5O/c23-22-20(11-19(24-25-22)18-8-4-5-9-21(18)28)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14H2,(H2,23,25)/t16-,17-/m0/s1
InChIKeyIIUJOLUWMOQOJA-IRXDYDNUSA-N
XLogP2.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gne-064
CID 137029447
Sgc-smarca-brdviii
CID 137045929
SMARCA-BD ligand 1 for Protac
CID 137045944
2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 154573640
1-[3-Azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-ol
CID 154573641
2-{6-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-ethylamino]-4-methyl-pyridazin-3-yl}-phenol
CID 135525247
US10308614, Example 45
CID 137029366
2-(6-Amino-5-(pyrrolidin-
CID 137029371
US10308614, Example 6
CID 137029398
US10308614, Example 8
CID 137029438
2-(6-Amino-5-(piperidin-1-yl)pyridazin-3-yl)phenol
CID 137045907
(3S,4S)-1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-3,4-diol
CID 162645940

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol (CID 137029439) is 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1C[C@@H]2C[C@H]1CN2Cc1ccccc1.
What is the InChIKey of 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol?
The InChIKey is IIUJOLUWMOQOJA-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23N5O/c23-22-20(11-19(24-25-22)18-8-4-5-9-21(18)28)27-14-16-10-17(27)13-26(16)12-15-6-2-1-3-7-15/h1-9,11,16-17,28H,10,12-14H2,(H2,23,25)/t16-,17-/m0/s1.
What are the key properties of 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol has a molecular weight of 373.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).