(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

C₁₈H₃₃N₃O₂ — CID 159633587

About (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (PubChem CID 159633587) has the molecular formula C₁₈H₃₃N₃O₂ and a molecular weight of 323.48 g/mol. Its IUPAC name is (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

Molecular Properties

• Compound Name: (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
• PubChem CID: 159633587
• Molecular Formula: C₁₈H₃₃N₃O₂
• Molecular Weight: 323.48 g/mol
• Exact Mass: 323.26
• IUPAC Name: (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
• SMILES: CC[C@H](OC)C1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
• InChI: InChI=1S/C18H33N3O2/c1-3-17(23-2)16-9-6-8-15-14-18(22)20-12-5-4-10-19-11-7-13-21(15)16/h6,8,15-17,19H,3-5,7,9-14H2,1-2H3,(H,20,22)/t15-,16?,17+/m1/s1
• InChIKey: MPLKNNIBKFGTGK-SKQWJGTPSA-N
• XLogP: 1.69
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.48
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?

The IUPAC name of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (CID 159633587) is (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

What is the SMILES notation for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?

The canonical SMILES for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is CC[C@H](OC)C1CC=C[C@@H]2CC(=O)NCCCCNCCCN12.

What is the InChIKey of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?

The InChIKey is MPLKNNIBKFGTGK-SKQWJGTPSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-17(23-2)16-9-6-8-15-14-18(22)20-12-5-4-10-19-11-7-13-21(15)16/h6,8,15-17,19H,3-5,7,9-14H2,1-2H3,(H,20,22)/t15-,16?,17+/m1/s1.

What are the key properties of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?

(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one has a molecular weight of 323.48 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is sourced from PubChem (CID 159633587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159633587 — identifiers, structure, computed properties (public domain)

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