2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

C25H36N4O3 — CID 122165646

About 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 122165646) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 122165646
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O)NCCN1CCCC1
• InChI: InChI=1S/C25H36N4O3/c30-24(27-10-14-28-11-3-4-12-28)16-20-9-13-29-19-22(20)7-5-15-32-23-8-2-1-6-21(23)17-26-18-25(29)31/h1-2,5-8,20,22,26H,3-4,9-19H2,(H,27,30)/b7-5-/t20-,22-/m0/s1
• InChIKey: PFUPRWZHJGBXIY-RNCACEEWSA-N
• XLogP: 1.79
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 122165646) is 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O)NCCN1CCCC1.

What is the InChIKey of 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is PFUPRWZHJGBXIY-RNCACEEWSA-N. The full InChI is InChI=1S/C25H36N4O3/c30-24(27-10-14-28-11-3-4-12-28)16-20-9-13-29-19-22(20)7-5-15-32-23-8-2-1-6-21(23)17-26-18-25(29)31/h1-2,5-8,20,22,26H,3-4,9-19H2,(H,27,30)/b7-5-/t20-,22-/m0/s1.

What are the key properties of 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide?

2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 440.59 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 122165646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).