4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C26H35BrN4O2 — CID 59574760

IUPAC4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESCC(C)c1cc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)ccn1
InChIInChI=1S/C26H35BrN4O2/c1-15(2)21-10-17(8-9-28-21)6-7-19(32)14-31-25(33)24(27)23(13-29-31)30-22-12-18-11-20(16(22)3)26(18,4)5/h8-10,13,15-16,18,20,22,30H,6-7,11-12,14H2,1-5H3/t16-,18-,20+,22-/m1/s1
InChIKeyFYEWJSOCQNKZJR-UYKQMDHISA-N
MW515.50 g/mol
LogP5.21
Rot. Bonds8

About 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 59574760) has the molecular formula C26H35BrN4O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID59574760
Molecular FormulaC26H35BrN4O2
Molecular Weight515.50 g/mol
Exact Mass514.19
IUPAC Name4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESCC(C)c1cc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)ccn1
InChIInChI=1S/C26H35BrN4O2/c1-15(2)21-10-17(8-9-28-21)6-7-19(32)14-31-25(33)24(27)23(13-29-31)30-22-12-18-11-20(16(22)3)26(18,4)5/h8-10,13,15-16,18,20,22,30H,6-7,11-12,14H2,1-5H3/t16-,18-,20+,22-/m1/s1
InChIKeyFYEWJSOCQNKZJR-UYKQMDHISA-N
XLogP5.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 59574760) is 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is CC(C)c1cc(CCC(=O)Cn2ncc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(Br)c2=O)ccn1.
What is the InChIKey of 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is FYEWJSOCQNKZJR-UYKQMDHISA-N. The full InChI is InChI=1S/C26H35BrN4O2/c1-15(2)21-10-17(8-9-28-21)6-7-19(32)14-31-25(33)24(27)23(13-29-31)30-22-12-18-11-20(16(22)3)26(18,4)5/h8-10,13,15-16,18,20,22,30H,6-7,11-12,14H2,1-5H3/t16-,18-,20+,22-/m1/s1.
What are the key properties of 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 515.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 59574760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).