3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one

C24H26N6O3 — CID 155091811

IUPAC3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one
SMILESCC1=C2C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H](C1)N2C(=O)CCN
InChIInChI=1S/C24H26N6O3/c1-14-8-17-10-18(11-21(14)30(17)24(32)6-7-25)33-23-5-4-20(28-29-23)19-3-2-15(9-22(19)31)16-12-26-27-13-16/h2-5,9,12-13,17-18,31H,6-8,10-11,25H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyBWRRJOLJOUMPCX-ROUUACIJSA-N
MW446.51 g/mol
LogP3.00
Rot. Bonds6

About 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one

3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one (PubChem CID 155091811) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one
PubChem CID155091811
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one
SMILESCC1=C2C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H](C1)N2C(=O)CCN
InChIInChI=1S/C24H26N6O3/c1-14-8-17-10-18(11-21(14)30(17)24(32)6-7-25)33-23-5-4-20(28-29-23)19-3-2-15(9-22(19)31)16-12-26-27-13-16/h2-5,9,12-13,17-18,31H,6-8,10-11,25H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyBWRRJOLJOUMPCX-ROUUACIJSA-N
XLogP3.00
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one (CID 155091811) is 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one is CC1=C2C[C@@H](Oc3ccc(-c4ccc(-c5cn[nH]c5)cc4O)nn3)C[C@H](C1)N2C(=O)CCN.
What is the InChIKey of 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one?
The InChIKey is BWRRJOLJOUMPCX-ROUUACIJSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14-8-17-10-18(11-21(14)30(17)24(32)6-7-25)33-23-5-4-20(28-29-23)19-3-2-15(9-22(19)31)16-12-26-27-13-16/h2-5,9,12-13,17-18,31H,6-8,10-11,25H2,1H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one?
3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one has a molecular weight of 446.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one is sourced from PubChem (CID 155091811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).