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

C22H24N4O2 — CID 171553774

IUPAC1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1cc(C)ccc1-c1nnc(NC2C[C@H]3CC[C@@H](C2)O3)c2cnccc12
InChIInChI=1S/C22H24N4O2/c1-13-3-6-18(20(9-13)27-2)21-17-7-8-23-12-19(17)22(26-25-21)24-14-10-15-4-5-16(11-14)28-15/h3,6-9,12,14-16H,4-5,10-11H2,1-2H3,(H,24,26)/t14?,15-,16+
InChIKeyRZQCGVQFAJFSSZ-MQVJKMGUSA-N
MW376.46 g/mol
LogP4.13
Rot. Bonds4

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

1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 171553774) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID171553774
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine
SMILESCOc1cc(C)ccc1-c1nnc(NC2C[C@H]3CC[C@@H](C2)O3)c2cnccc12
InChIInChI=1S/C22H24N4O2/c1-13-3-6-18(20(9-13)27-2)21-17-7-8-23-12-19(17)22(26-25-21)24-14-10-15-4-5-16(11-14)28-15/h3,6-9,12,14-16H,4-5,10-11H2,1-2H3,(H,24,26)/t14?,15-,16+
InChIKeyRZQCGVQFAJFSSZ-MQVJKMGUSA-N
XLogP4.13
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine (CID 171553774) is 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine is COc1cc(C)ccc1-c1nnc(NC2C[C@H]3CC[C@@H](C2)O3)c2cnccc12.
What is the InChIKey of 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is RZQCGVQFAJFSSZ-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-13-3-6-18(20(9-13)27-2)21-17-7-8-23-12-19(17)22(26-25-21)24-14-10-15-4-5-16(11-14)28-15/h3,6-9,12,14-16H,4-5,10-11H2,1-2H3,(H,24,26)/t14?,15-,16+.
What are the key properties of 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine?
1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 376.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylphenyl)-N-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 171553774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).