2-[(14Z,16S,17S)-4-acetyl-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

C27H38N4O4 — CID 125415694

About 2-[(14Z,16S,17S)-4-acetyl-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)-4-acetyl-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 125415694) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-[(14Z,16S,17S)-4-acetyl-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)-4-acetyl-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: 125415694
• Molecular Formula: C27H38N4O4
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.29
• IUPAC Name: 2-[(14Z,16S,17S)-4-acetyl-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: CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2
• InChI: InChI=1S/C27H38N4O4/c1-21(32)31-19-24-7-2-3-9-25(24)35-16-6-8-23-18-30(27(34)20-31)14-10-22(23)17-26(33)28-11-15-29-12-4-5-13-29/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(H,28,33)/b8-6-/t22-,23-/m0/s1
• InChIKey: WCXBHVRYBIXTCP-WGTHZCDXSA-N
• XLogP: 2.05
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
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)-4-acetyl-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)-4-acetyl-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 125415694) is 2-[(14Z,16S,17S)-4-acetyl-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)-4-acetyl-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)-4-acetyl-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 CC(=O)N1CC(=O)N2CC[C@@H](CC(=O)NCCN3CCCC3)[C@@H](/C=C\COc3ccccc3C1)C2.

What is the InChIKey of 2-[(14Z,16S,17S)-4-acetyl-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 WCXBHVRYBIXTCP-WGTHZCDXSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-21(32)31-19-24-7-2-3-9-25(24)35-16-6-8-23-18-30(27(34)20-31)14-10-22(23)17-26(33)28-11-15-29-12-4-5-13-29/h2-3,6-9,22-23H,4-5,10-20H2,1H3,(H,28,33)/b8-6-/t22-,23-/m0/s1.

What are the key properties of 2-[(14Z,16S,17S)-4-acetyl-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)-4-acetyl-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 482.63 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14Z,16S,17S)-4-acetyl-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 125415694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).