(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C26H32N6O4 — CID 154983381

IUPAC(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C26H32N6O4/c1-25-9-10-26(2,32(25)24(33)34)13-19(12-25)31(3)23-8-7-21(29-30-23)20-6-5-17(18-14-27-28-15-18)11-22(20)36-16-35-4/h5-8,11,14-15,19H,9-10,12-13,16H2,1-4H3,(H,27,28)(H,33,34)/t19?,25-,26+
InChIKeyBXTBQLLSMXQBJG-ZOYAKFGNSA-N
MW492.58 g/mol
LogP4.41
Rot. Bonds7

About (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 154983381) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID154983381
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1
InChIInChI=1S/C26H32N6O4/c1-25-9-10-26(2,32(25)24(33)34)13-19(12-25)31(3)23-8-7-21(29-30-23)20-6-5-17(18-14-27-28-15-18)11-22(20)36-16-35-4/h5-8,11,14-15,19H,9-10,12-13,16H2,1-4H3,(H,27,28)(H,33,34)/t19?,25-,26+
InChIKeyBXTBQLLSMXQBJG-ZOYAKFGNSA-N
XLogP4.41
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-3-[[6-[2-(methoxymethoxy)-4-(6-methoxypyridazin-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155074734
(1R,3S,5S)-2-tert-butyl-3-[[6-[5-fluoro-2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983337
(1R,5S)-3-[[6-[5-fluoro-4-[1-(fluoromethyl)-2-oxo-4-pyridinyl]-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983344
[(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
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
CID 166586325
CID 166586325
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
2-[6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598788
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677133
5-[3-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-1H-pyridin-2-one
CID 136633798
N-methyl-6-[4-(1H-pyrazol-4-yl)-1,3-benzothiazol-7-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 156845528

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 154983381) is (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is COCOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(C)C2C[C@]3(C)CC[C@](C)(C2)N3C(=O)O)nn1.
What is the InChIKey of (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is BXTBQLLSMXQBJG-ZOYAKFGNSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-25-9-10-26(2,32(25)24(33)34)13-19(12-25)31(3)23-8-7-21(29-30-23)20-6-5-17(18-14-27-28-15-18)11-22(20)36-16-35-4/h5-8,11,14-15,19H,9-10,12-13,16H2,1-4H3,(H,27,28)(H,33,34)/t19?,25-,26+.
What are the key properties of (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 154983381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).