N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide

C27H29NO4 — CID 43024892

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 43024892) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 43024892
• Molecular Formula: C27H29NO4
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.21
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide
• SMILES: O=C1C2CCCC1CC(C(=O)N(C/C=C/c1ccccc1)c1ccc3c(c1)OCCO3)C2
• InChI: InChI=1S/C27H29NO4/c29-26-20-9-4-10-21(26)17-22(16-20)27(30)28(13-5-8-19-6-2-1-3-7-19)23-11-12-24-25(18-23)32-15-14-31-24/h1-3,5-8,11-12,18,20-22H,4,9-10,13-17H2/b8-5+
• InChIKey: LXIQJZSPBOCHET-VMPITWQZSA-N
• XLogP: 4.90
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 43024892) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide is O=C1C2CCCC1CC(C(=O)N(C/C=C/c1ccccc1)c1ccc3c(c1)OCCO3)C2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is LXIQJZSPBOCHET-VMPITWQZSA-N. The full InChI is InChI=1S/C27H29NO4/c29-26-20-9-4-10-21(26)17-22(16-20)27(30)28(13-5-8-19-6-2-1-3-7-19)23-11-12-24-25(18-23)32-15-14-31-24/h1-3,5-8,11-12,18,20-22H,4,9-10,13-17H2/b8-5+.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-oxo-N-[(E)-3-phenylprop-2-enyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 43024892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).