[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

C27H32BN5O4 — CID 174090789

IUPAC[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(-c2cnn(C)c2)ccc1-c1cc2c(nn1)C(C1C[C@H]3CC[C@@H](C1)N3B(C)O)=CCO2
InChIInChI=1S/C27H32BN5O4/c1-28(34)33-20-5-6-21(33)11-18(10-20)22-8-9-36-26-13-24(30-31-27(22)26)23-7-4-17(12-25(23)37-16-35-3)19-14-29-32(2)15-19/h4,7-8,12-15,18,20-21,34H,5-6,9-11,16H2,1-3H3/t18?,20-,21+
InChIKeyDQUOLRZDTJDFAF-VCSGRIEYSA-N
MW501.40 g/mol
LogP3.66
Rot. Bonds7

About [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid

[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (PubChem CID 174090789) has the molecular formula C27H32BN5O4 and a molecular weight of 501.40 g/mol. Its IUPAC name is [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
PubChem CID174090789
Molecular FormulaC27H32BN5O4
Molecular Weight501.40 g/mol
Exact Mass501.25
IUPAC Name[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
SMILESCOCOc1cc(-c2cnn(C)c2)ccc1-c1cc2c(nn1)C(C1C[C@H]3CC[C@@H](C1)N3B(C)O)=CCO2
InChIInChI=1S/C27H32BN5O4/c1-28(34)33-20-5-6-21(33)11-18(10-20)22-8-9-36-26-13-24(30-31-27(22)26)23-7-4-17(12-25(23)37-16-35-3)19-14-29-32(2)15-19/h4,7-8,12-15,18,20-21,34H,5-6,9-11,16H2,1-3H3/t18?,20-,21+
InChIKeyDQUOLRZDTJDFAF-VCSGRIEYSA-N
XLogP3.66
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid with MolForge

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Related Compounds

[3-[3-[4-chloro-2-(methoxymethoxy)phenyl]-6H-thiopyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 168845947
5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
CID 170037919
methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
CID 174090770
2-(8-cyclopentyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041170
5-[2-(methoxymethoxy)-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[3,4-c]pyridazine
CID 156699099
2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170037930
2-[7-(9-azabicyclo[3.3.1]nonan-3-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845902
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090810
[(1S,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167388998
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895317
2-(8-cyclohexyl-5-methyl-6,7-dihydropyrazino[2,3-c]pyridazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041217
2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 174091145

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The IUPAC name of [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid (CID 174090789) is [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid.
What is the SMILES notation for [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The canonical SMILES for [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is COCOc1cc(-c2cnn(C)c2)ccc1-c1cc2c(nn1)C(C1C[C@H]3CC[C@@H](C1)N3B(C)O)=CCO2.
What is the InChIKey of [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
The InChIKey is DQUOLRZDTJDFAF-VCSGRIEYSA-N. The full InChI is InChI=1S/C27H32BN5O4/c1-28(34)33-20-5-6-21(33)11-18(10-20)22-8-9-36-26-13-24(30-31-27(22)26)23-7-4-17(12-25(23)37-16-35-3)19-14-29-32(2)15-19/h4,7-8,12-15,18,20-21,34H,5-6,9-11,16H2,1-3H3/t18?,20-,21+.
What are the key properties of [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid?
[(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid has a molecular weight of 501.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[3-[2-(methoxymethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-6H-pyrano[3,2-c]pyridazin-8-yl]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid is sourced from PubChem (CID 174090789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).