5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide

About 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide

5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 122182045) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID	122182045
Molecular Formula	C32H34N4O5
Molecular Weight	554.65 g/mol
Exact Mass	554.25
IUPAC Name	5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILES	CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCO5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
InChI	InChI=1S/C32H34N4O5/c1-21(37)36-19-23-7-9-26(36)15-24(13-23)25-16-28(32(38)33-11-12-39-27-5-3-2-4-6-27)31(35-18-25)34-17-22-8-10-29-30(14-22)41-20-40-29/h2-6,8,10,13-14,16,18,23,26H,7,9,11-12,15,17,19-20H2,1H3,(H,33,38)(H,34,35)/t23-,26+/m0/s1
InChIKey	SNTZWRCJHFRKSG-JYFHCDHNSA-N
XLogP	4.65
TPSA	102.02 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The IUPAC name of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 122182045) is 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide is CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCO5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2.

What is the InChIKey of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide?

The InChIKey is SNTZWRCJHFRKSG-JYFHCDHNSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-21(37)36-19-23-7-9-26(36)15-24(13-23)25-16-28(32(38)33-11-12-39-27-5-3-2-4-6-27)31(35-18-25)34-17-22-8-10-29-30(14-22)41-20-40-29/h2-6,8,10,13-14,16,18,23,26H,7,9,11-12,15,17,19-20H2,1H3,(H,33,38)(H,34,35)/t23-,26+/m0/s1.

What are the key properties of 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide?

5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-6-acetyl-6-azabicyclo[3.2.2]non-2-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122182045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).