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

C24H28N6O3 — CID 177382105

IUPAC2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCOCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28)
InChIKeyVDJLADNPSHUUOZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.71
Rot. Bonds7

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

2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 177382105) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID177382105
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCOCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28)
InChIKeyVDJLADNPSHUUOZ-UHFFFAOYSA-N
XLogP2.71
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10308614, Example 75
CID 137029374
2-{6-Amino-5-[8-(2-fluoropyridin-4-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl}phenol
CID 137029540
US10308614, Example 51
CID 137277875
2-(6-Amino-5-(4-(pyridin-
CID 137029368
2-(6-Amino-5-(1-(pyridin-
CID 137029394
US10308614, Example 107
CID 137029420
US10308614, Example 68
CID 137029460
US10308614, Example 166
CID 137029457
US10308614, Example 167
CID 137029459
US10308614, Example 100
CID 137029519
2-(6-Amino-5-(8-(pyridin-
CID 137029535
US10308614, Example 71
CID 137029531

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 177382105) is 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is COCCOc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1.
What is the InChIKey of 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is VDJLADNPSHUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28).
What are the key properties of 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 448.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-[2-(2-methoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 177382105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).