4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C20H31N3O3 — CID 70823477

IUPAC4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESCOc1c(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C20H31N3O3/c1-12-14-9-13(20(14,2)3)10-15(12)22-16-11-21-23(19(24)18(16)25-4)17-7-5-6-8-26-17/h11-15,17,22H,5-10H2,1-4H3/t12-,13+,14-,15?,17?/m1/s1
InChIKeyYZOHEQUTOSMDIA-SIXWEGLFSA-N
MW361.49 g/mol
LogP3.43
Rot. Bonds4

About 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 70823477) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID70823477
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESCOc1c(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C20H31N3O3/c1-12-14-9-13(20(14,2)3)10-15(12)22-16-11-21-23(19(24)18(16)25-4)17-7-5-6-8-26-17/h11-15,17,22H,5-10H2,1-4H3/t12-,13+,14-,15?,17?/m1/s1
InChIKeyYZOHEQUTOSMDIA-SIXWEGLFSA-N
XLogP3.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Related Compounds

4-(difluoromethoxy)-2-(oxan-2-yl)-5-[[(2R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 143799740
4-chloro-5-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 10610335
4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574406
3-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574768
4-bromo-2-(4-cyclohexyl-2-oxobutyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91411266
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230
ethyl 2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]propanoate
CID 59574464
4-methoxy-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 171465789
ethyl 2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-2-fluoroacetate
CID 89002600
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 70823331
4-bromo-2-[4-(2-methoxyphenyl)-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91299471
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 70830937

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 70823477) is 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is COc1c(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)cnn(C2CCCCO2)c1=O.
What is the InChIKey of 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is YZOHEQUTOSMDIA-SIXWEGLFSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-12-14-9-13(20(14,2)3)10-15(12)22-16-11-21-23(19(24)18(16)25-4)17-7-5-6-8-26-17/h11-15,17,22H,5-10H2,1-4H3/t12-,13+,14-,15?,17?/m1/s1.
What are the key properties of 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 361.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(oxan-2-yl)-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 70823477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).