1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

C30H41N3O3 — CID 110063770

About 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone

1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (PubChem CID 110063770) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
• PubChem CID: 110063770
• Molecular Formula: C30H41N3O3
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.31
• IUPAC Name: 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCCN(C(=O)c2cccc(OCCCN3CCCC3)c2)Cc2ccccc21
• InChI: InChI=1S/C30H41N3O3/c1-25(34)33-21-8-4-2-3-7-20-32(24-27-13-5-6-16-29(27)33)30(35)26-14-11-15-28(23-26)36-22-12-19-31-17-9-10-18-31/h5-6,11,13-16,23H,2-4,7-10,12,17-22,24H2,1H3
• InChIKey: GGFABCASZHDFPD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone (CID 110063770) is 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C(=O)c2cccc(OCCCN3CCCC3)c2)Cc2ccccc21.

What is the InChIKey of 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?

The InChIKey is GGFABCASZHDFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-25(34)33-21-8-4-2-3-7-20-32(24-27-13-5-6-16-29(27)33)30(35)26-14-11-15-28(23-26)36-22-12-19-31-17-9-10-18-31/h5-6,11,13-16,23H,2-4,7-10,12,17-22,24H2,1H3.

What are the key properties of 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone?

1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone has a molecular weight of 491.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 110063770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).