4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C30H42BrN3O3 — CID 89002587

IUPAC4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C30H42BrN3O3/c1-16-19-12-18(30(19,8)9)13-22(16)33-23-14-32-34(27(37)25(23)31)15-24(35)17-10-20(28(2,3)4)26(36)21(11-17)29(5,6)7/h10-11,14,16,18-19,22,33,36H,12-13,15H2,1-9H3/t16-,18+,19-,22-/m1/s1
InChIKeyBGNFGQOHZHHYAK-ITBLURSFSA-N
MW572.59 g/mol
LogP6.67
Rot. Bonds5

About 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 89002587) has the molecular formula C30H42BrN3O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID89002587
Molecular FormulaC30H42BrN3O3
Molecular Weight572.59 g/mol
Exact Mass571.24
IUPAC Name4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c1Br)C2(C)C
InChIInChI=1S/C30H42BrN3O3/c1-16-19-12-18(30(19,8)9)13-22(16)33-23-14-32-34(27(37)25(23)31)15-24(35)17-10-20(28(2,3)4)26(36)21(11-17)29(5,6)7/h10-11,14,16,18-19,22,33,36H,12-13,15H2,1-9H3/t16-,18+,19-,22-/m1/s1
InChIKeyBGNFGQOHZHHYAK-ITBLURSFSA-N
XLogP6.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 89002587) is 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)c1Br)C2(C)C.
What is the InChIKey of 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is BGNFGQOHZHHYAK-ITBLURSFSA-N. The full InChI is InChI=1S/C30H42BrN3O3/c1-16-19-12-18(30(19,8)9)13-22(16)33-23-14-32-34(27(37)25(23)31)15-24(35)17-10-20(28(2,3)4)26(36)21(11-17)29(5,6)7/h10-11,14,16,18-19,22,33,36H,12-13,15H2,1-9H3/t16-,18+,19-,22-/m1/s1.
What are the key properties of 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 572.59 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 89002587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).