6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate

C47H57ClN8O6 — CID 159990534

IUPAC6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate
SMILESC.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(C(=O)OC(C)C)c1.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3c2ccc(C#N)nn2)c(C(=O)OC(C)C)c1.N#Cc1ccc(Cl)nn1
InChIInChI=1S/C23H26N4O3.C18H25NO3.C5H2ClN3.CH4/c1-14(2)29-23(28)20-10-15(3)4-8-21(20)30-19-11-17-6-7-18(12-19)27(17)22-9-5-16(13-24)25-26-22;1-11(2)21-18(20)16-8-12(3)4-7-17(16)22-15-9-13-5-6-14(10-15)19-13;6-5-2-1-4(3-7)8-9-5;/h4-5,8-10,14,17-19H,6-7,11-12H2,1-3H3;4,7-8,11,13-15,19H,5-6,9-10H2,1-3H3;1-2H;1H4/t17-,18+,19?;13-,14+,15?;;
InChIKeyOGWVFSNIWLGBQF-ZFGYFGRUSA-N
MW865.48 g/mol
LogP8.66
Rot. Bonds9

About 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate

6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate (PubChem CID 159990534) has the molecular formula C47H57ClN8O6 and a molecular weight of 865.48 g/mol. Its IUPAC name is 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate.

Molecular Properties

Compound Name6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate
PubChem CID159990534
Molecular FormulaC47H57ClN8O6
Molecular Weight865.48 g/mol
Exact Mass864.41
IUPAC Name6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate
SMILESC.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(C(=O)OC(C)C)c1.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3c2ccc(C#N)nn2)c(C(=O)OC(C)C)c1.N#Cc1ccc(Cl)nn1
InChIInChI=1S/C23H26N4O3.C18H25NO3.C5H2ClN3.CH4/c1-14(2)29-23(28)20-10-15(3)4-8-21(20)30-19-11-17-6-7-18(12-19)27(17)22-9-5-16(13-24)25-26-22;1-11(2)21-18(20)16-8-12(3)4-7-17(16)22-15-9-13-5-6-14(10-15)19-13;6-5-2-1-4(3-7)8-9-5;/h4-5,8-10,14,17-19H,6-7,11-12H2,1-3H3;4,7-8,11,13-15,19H,5-6,9-10H2,1-3H3;1-2H;1H4/t17-,18+,19?;13-,14+,15?;;
InChIKeyOGWVFSNIWLGBQF-ZFGYFGRUSA-N
XLogP8.66
TPSA185.47 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.48
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate?
The IUPAC name of 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate (CID 159990534) is 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate.
What is the SMILES notation for 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate?
The canonical SMILES for 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate is C.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3)c(C(=O)OC(C)C)c1.Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3c2ccc(C#N)nn2)c(C(=O)OC(C)C)c1.N#Cc1ccc(Cl)nn1.
What is the InChIKey of 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate?
The InChIKey is OGWVFSNIWLGBQF-ZFGYFGRUSA-N. The full InChI is InChI=1S/C23H26N4O3.C18H25NO3.C5H2ClN3.CH4/c1-14(2)29-23(28)20-10-15(3)4-8-21(20)30-19-11-17-6-7-18(12-19)27(17)22-9-5-16(13-24)25-26-22;1-11(2)21-18(20)16-8-12(3)4-7-17(16)22-15-9-13-5-6-14(10-15)19-13;6-5-2-1-4(3-7)8-9-5;/h4-5,8-10,14,17-19H,6-7,11-12H2,1-3H3;4,7-8,11,13-15,19H,5-6,9-10H2,1-3H3;1-2H;1H4/t17-,18+,19?;13-,14+,15?;;.
What are the key properties of 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate?
6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate has a molecular weight of 865.48 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloropyridazine-3-carbonitrile;methane;propan-2-yl 2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate;propan-2-yl 2-[[(1S,5R)-8-(6-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylbenzoate is sourced from PubChem (CID 159990534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).