1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C23H34N4O — CID 163091874

About 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 163091874) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• PubChem CID: 163091874
• Molecular Formula: C23H34N4O
• Molecular Weight: 382.55 g/mol
• Exact Mass: 382.27
• IUPAC Name: 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• SMILES: Cc1n[nH]c(C)c1CCC(=O)N1CCCC2=CC3CC(CN4CCCCC34)C21
• InChI: InChI=1S/C23H34N4O/c1-15-20(16(2)25-24-15)8-9-22(28)27-11-5-6-17-12-18-13-19(23(17)27)14-26-10-4-3-7-21(18)26/h12,18-19,21,23H,3-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: LLKWNYYJRIMWIR-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The IUPAC name of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 163091874) is 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

What is the SMILES notation for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The canonical SMILES for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCCC2=CC3CC(CN4CCCCC34)C21.

What is the InChIKey of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The InChIKey is LLKWNYYJRIMWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-15-20(16(2)25-24-15)8-9-22(28)27-11-5-6-17-12-18-13-19(23(17)27)14-26-10-4-3-7-21(18)26/h12,18-19,21,23H,3-11,13-14H2,1-2H3,(H,24,25).

What are the key properties of 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 382.55 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 163091874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).