2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

C26H31N5O2 — CID 154598896

IUPAC2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)c1
InChIInChI=1S/C26H31N5O2/c1-25-9-10-26(2,30-25)14-19(13-25)31(3)24-8-7-22(28-29-24)21-6-5-17(12-23(21)32)18-11-20(33-4)16-27-15-18/h5-8,11-12,15-16,19,30,32H,9-10,13-14H2,1-4H3/t19?,25-,26+
InChIKeyBVQXQTFDRLBNJZ-ZOYAKFGNSA-N
MW445.57 g/mol
LogP4.42
Rot. Bonds5

About 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol

2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (PubChem CID 154598896) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
PubChem CID154598896
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol
SMILESCOc1cncc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)c1
InChIInChI=1S/C26H31N5O2/c1-25-9-10-26(2,30-25)14-19(13-25)31(3)24-8-7-22(28-29-24)21-6-5-17(12-23(21)32)18-11-20(33-4)16-27-15-18/h5-8,11-12,15-16,19,30,32H,9-10,13-14H2,1-4H3/t19?,25-,26+
InChIKeyBVQXQTFDRLBNJZ-ZOYAKFGNSA-N
XLogP4.42
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol (CID 154598896) is 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is COc1cncc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)c1.
What is the InChIKey of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?
The InChIKey is BVQXQTFDRLBNJZ-ZOYAKFGNSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-25-9-10-26(2,30-25)14-19(13-25)31(3)24-8-7-22(28-29-24)21-6-5-17(12-23(21)32)18-11-20(33-4)16-27-15-18/h5-8,11-12,15-16,19,30,32H,9-10,13-14H2,1-4H3/t19?,25-,26+.
What are the key properties of 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol?
2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol has a molecular weight of 445.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 154598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).