4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine

C23H26N4O2 — CID 171553753

IUPAC4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCOc1cc(C)cc(C)c1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2ccncc12
InChIInChI=1S/C23H26N4O2/c1-13-8-14(2)20(19(9-13)28-3)22-18-10-24-7-6-17(18)23(27-26-22)25-21-15-4-5-16(21)12-29-11-15/h6-10,15-16,21H,4-5,11-12H2,1-3H3,(H,25,27)/t15-,16+,21?
InChIKeyKEUFBPHCNXONFS-GWTOYCKXSA-N
MW390.49 g/mol
LogP4.15
Rot. Bonds4

About 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine

4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 171553753) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID171553753
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCOc1cc(C)cc(C)c1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2ccncc12
InChIInChI=1S/C23H26N4O2/c1-13-8-14(2)20(19(9-13)28-3)22-18-10-24-7-6-17(18)23(27-26-22)25-21-15-4-5-16(21)12-29-11-15/h6-10,15-16,21H,4-5,11-12H2,1-3H3,(H,25,27)/t15-,16+,21?
InChIKeyKEUFBPHCNXONFS-GWTOYCKXSA-N
XLogP4.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Related Compounds

1-(3-Methoxyanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419390
N-(3-methoxyphenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 6625069
7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
US11702418, Example 21-1
CID 156495983
rac-5-(4-(((1R,2R)-2-hydroxycyclohexyl)amino)pyrido[3,4-d]pyridazin-1-yl)-2,3-dihydro-1H-inden-4-ol
CID 175670830
5-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-6-methyl-2,3-dihydro-1-benzofuran-4-ol
CID 176277031
US12421228, Example 12
CID 155239849
US12421228, Example 11
CID 155239852
US11970463, Example 59
CID 168101607
6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
CID 90005598
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-3-fluoro-5-(2-methoxy-4-pyridinyl)phenol
CID 153532745
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
CID 154676907

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine (CID 171553753) is 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine is COc1cc(C)cc(C)c1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2ccncc12.
What is the InChIKey of 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is KEUFBPHCNXONFS-GWTOYCKXSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-13-8-14(2)20(19(9-13)28-3)22-18-10-24-7-6-17(18)23(27-26-22)25-21-15-4-5-16(21)12-29-11-15/h6-10,15-16,21H,4-5,11-12H2,1-3H3,(H,25,27)/t15-,16+,21?.
What are the key properties of 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine?
4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 390.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,6-dimethylphenyl)-N-[(1R,5S)-3-oxabicyclo[3.2.1]octan-8-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 171553753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).