(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

C28H34N6O5 — CID 155074734

About (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

(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 (PubChem CID 155074734) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155074734
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: (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
• SMILES: COCOc1cc(-c2cnnc(OC)c2)ccc1-c1ccc(N(C)C2CC3(C)CC[C@](C)(C2)N3C(=O)O)nn1
• InChI: InChI=1S/C28H34N6O5/c1-27-10-11-28(2,34(27)26(35)36)15-20(14-27)33(3)24-9-8-22(30-31-24)21-7-6-18(12-23(21)39-17-37-4)19-13-25(38-5)32-29-16-19/h6-9,12-13,16,20H,10-11,14-15,17H2,1-5H3,(H,35,36)/t20?,27-,28?/m1/s1
• InChIKey: QTNOLAUJGPKQHG-ZUFUYTEKSA-N
• XLogP: 4.48
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COCOc1cc(-c2cnnc(OC)c2)ccc1-c1ccc(N(C)C2CC3(C)CC[C@](C)(C2)N3C(=O)O)nn1.

What is the InChIKey of (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?

The InChIKey is QTNOLAUJGPKQHG-ZUFUYTEKSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-27-10-11-28(2,34(27)26(35)36)15-20(14-27)33(3)24-9-8-22(30-31-24)21-7-6-18(12-23(21)39-17-37-4)19-13-25(38-5)32-29-16-19/h6-9,12-13,16,20H,10-11,14-15,17H2,1-5H3,(H,35,36)/t20?,27-,28?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 534.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155074734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).