1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate

C24H32N4O3 — CID 140681852

IUPAC1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate
SMILESCCOc1ccc(-c2cccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)c2)nn1
InChIInChI=1S/C24H32N4O3/c1-4-30-22-9-8-20(26-27-22)18-6-5-7-19(16-18)24(2,3)25-23(29)31-21-12-15-28-13-10-17(21)11-14-28/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,25,29)
InChIKeyKSOWCKSOYHFMAC-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.99
Rot. Bonds6

About 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate

1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate (PubChem CID 140681852) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate
PubChem CID140681852
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate
SMILESCCOc1ccc(-c2cccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)c2)nn1
InChIInChI=1S/C24H32N4O3/c1-4-30-22-9-8-20(26-27-22)18-6-5-7-19(16-18)24(2,3)25-23(29)31-21-12-15-28-13-10-17(21)11-14-28/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,25,29)
InChIKeyKSOWCKSOYHFMAC-UHFFFAOYSA-N
XLogP3.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate (CID 140681852) is 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate is CCOc1ccc(-c2cccc(C(C)(C)NC(=O)OC3CCN4CCC3CC4)c2)nn1.
What is the InChIKey of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate?
The InChIKey is KSOWCKSOYHFMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-4-30-22-9-8-20(26-27-22)18-6-5-7-19(16-18)24(2,3)25-23(29)31-21-12-15-28-13-10-17(21)11-14-28/h5-9,16-17,21H,4,10-15H2,1-3H3,(H,25,29).
What are the key properties of 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate?
1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 424.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]nonan-4-yl N-[2-[3-(6-ethoxypyridazin-3-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140681852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).