N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide

C25H30N4O3 — CID 177297684

About N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide

N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide (PubChem CID 177297684) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide
• PubChem CID: 177297684
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide
• SMILES: CN(C)C(=O)c1ccc(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)cc1
• InChI: InChI=1S/C25H30N4O3/c1-27(2)25(31)17-7-9-18(10-8-17)32-14-4-12-28-13-11-22-20(15-28)19-5-3-6-21-24(19)29(22)16-23(30)26-21/h3,5-10,20,22H,4,11-16H2,1-2H3,(H,26,30)/t20-,22-/m0/s1
• InChIKey: WNWCZTQGQIMNSH-UNMCSNQZSA-N
• XLogP: 2.79
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide?

The IUPAC name of N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide (CID 177297684) is N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide?

The canonical SMILES for N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide is CN(C)C(=O)c1ccc(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)cc1.

What is the InChIKey of N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide?

The InChIKey is WNWCZTQGQIMNSH-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-27(2)25(31)17-7-9-18(10-8-17)32-14-4-12-28-13-11-22-20(15-28)19-5-3-6-21-24(19)29(22)16-23(30)26-21/h3,5-10,20,22H,4,11-16H2,1-2H3,(H,26,30)/t20-,22-/m0/s1.

What are the key properties of N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide?

N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide has a molecular weight of 434.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide is sourced from PubChem (CID 177297684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).