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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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'}

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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).

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