2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide

C30H48N6O4 — CID 56776138

About 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 56776138) has the molecular formula C30H48N6O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 56776138
• Molecular Formula: C30H48N6O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.37
• IUPAC Name: 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCCN3CCOCC3)[C@@H](/C=C\CO2)C1
• InChI: InChI=1S/C30H48N6O4/c1-33(2)12-13-34(3)27-6-7-28-26(19-27)21-31-22-30(38)36-10-8-24(25(23-36)5-4-16-40-28)20-29(37)32-9-11-35-14-17-39-18-15-35/h4-7,19,24-25,31H,8-18,20-23H2,1-3H3,(H,32,37)/b5-4-/t24-,25-/m0/s1
• InChIKey: XQXDOYMLSYYWHT-BNPWMUJRSA-N
• XLogP: 1.03
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 56776138) is 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide is CN(C)CCN(C)c1ccc2c(c1)CNCC(=O)N1CC[C@@H](CC(=O)NCCN3CCOCC3)[C@@H](/C=C\CO2)C1.

What is the InChIKey of 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is XQXDOYMLSYYWHT-BNPWMUJRSA-N. The full InChI is InChI=1S/C30H48N6O4/c1-33(2)12-13-34(3)27-6-7-28-26(19-27)21-31-22-30(38)36-10-8-24(25(23-36)5-4-16-40-28)20-29(37)32-9-11-35-14-17-39-18-15-35/h4-7,19,24-25,31H,8-18,20-23H2,1-3H3,(H,32,37)/b5-4-/t24-,25-/m0/s1.

What are the key properties of 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 556.75 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 56776138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).