3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane

C73H127N11O4 — CID 158345225

IUPAC3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane
SMILESC.C.C.C.CC(C)(C)C1CC(Oc2ccccn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2cccnn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ccncn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ncnc3ccccc23)CN1C(C)(C)C
InChIInChI=1S/C20H29N3O.C17H28N2O.2C16H27N3O.4CH4/c1-19(2,3)17-11-14(12-23(17)20(4,5)6)24-18-15-9-7-8-10-16(15)21-13-22-18;1-16(2,3)14-11-13(12-19(14)17(4,5)6)20-15-9-7-8-10-18-15;1-15(2,3)13-9-12(10-19(13)16(4,5)6)20-14-7-8-17-11-18-14;1-15(2,3)13-10-12(11-19(13)16(4,5)6)20-14-8-7-9-17-18-14;;;;/h7-10,13-14,17H,11-12H2,1-6H3;7-10,13-14H,11-12H2,1-6H3;7-8,11-13H,9-10H2,1-6H3;7-9,12-13H,10-11H2,1-6H3;4*1H4
InChIKeyGRQODNDIJUUZKZ-UHFFFAOYSA-N
MW1222.89 g/mol
LogP16.87
Rot. Bonds8

About 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane

3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane (PubChem CID 158345225) has the molecular formula C73H127N11O4 and a molecular weight of 1222.89 g/mol. Its IUPAC name is 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane.

Molecular Properties

Compound Name3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane
PubChem CID158345225
Molecular FormulaC73H127N11O4
Molecular Weight1222.89 g/mol
Exact Mass1222.01
IUPAC Name3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane
SMILESC.C.C.C.CC(C)(C)C1CC(Oc2ccccn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2cccnn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ccncn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ncnc3ccccc23)CN1C(C)(C)C
InChIInChI=1S/C20H29N3O.C17H28N2O.2C16H27N3O.4CH4/c1-19(2,3)17-11-14(12-23(17)20(4,5)6)24-18-15-9-7-8-10-16(15)21-13-22-18;1-16(2,3)14-11-13(12-19(14)17(4,5)6)20-15-9-7-8-10-18-15;1-15(2,3)13-9-12(10-19(13)16(4,5)6)20-14-7-8-17-11-18-14;1-15(2,3)13-10-12(11-19(13)16(4,5)6)20-14-8-7-9-17-18-14;;;;/h7-10,13-14,17H,11-12H2,1-6H3;7-10,13-14H,11-12H2,1-6H3;7-8,11-13H,9-10H2,1-6H3;7-9,12-13H,10-11H2,1-6H3;4*1H4
InChIKeyGRQODNDIJUUZKZ-UHFFFAOYSA-N
XLogP16.87
TPSA140.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.89
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane with MolForge

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Related Compounds

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WO2022090481, Example I-166
CID 164514236
WO2022090481, Example I-201
CID 164514243
US20240228512, Example 634
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4-[5-[4-(4-Fluoropyrazol-1-yl)cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
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4-[5-[4-[4-(Trifluoromethyl)pyrazol-1-yl]cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
CID 165112813
4-[5-[4-[4-Methyl-5-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
CID 165112838
4-[5-[4-[3-Methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
CID 165112849
4-[5-[4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
CID 165112852
4-[5-[4-[5-Methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]oxy-1,6-naphthyridin-7-yl]morpholine
CID 165112874

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane?
The IUPAC name of 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane (CID 158345225) is 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane.
What is the SMILES notation for 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane?
The canonical SMILES for 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane is C.C.C.C.CC(C)(C)C1CC(Oc2ccccn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2cccnn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ccncn2)CN1C(C)(C)C.CC(C)(C)C1CC(Oc2ncnc3ccccc23)CN1C(C)(C)C.
What is the InChIKey of 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane?
The InChIKey is GRQODNDIJUUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.C17H28N2O.2C16H27N3O.4CH4/c1-19(2,3)17-11-14(12-23(17)20(4,5)6)24-18-15-9-7-8-10-16(15)21-13-22-18;1-16(2,3)14-11-13(12-19(14)17(4,5)6)20-15-9-7-8-10-18-15;1-15(2,3)13-9-12(10-19(13)16(4,5)6)20-14-7-8-17-11-18-14;1-15(2,3)13-10-12(11-19(13)16(4,5)6)20-14-8-7-9-17-18-14;;;;/h7-10,13-14,17H,11-12H2,1-6H3;7-10,13-14H,11-12H2,1-6H3;7-8,11-13H,9-10H2,1-6H3;7-9,12-13H,10-11H2,1-6H3;4*1H4.
What are the key properties of 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane?
3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane has a molecular weight of 1222.89 g/mol, XLogP of 16.87, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridazine;2-(1,5-ditert-butylpyrrolidin-3-yl)oxypyridine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxypyrimidine;4-(1,5-ditert-butylpyrrolidin-3-yl)oxyquinazoline;methane is sourced from PubChem (CID 158345225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).