methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate

C24H34N4O4 — CID 71692829

About methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate

methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate (PubChem CID 71692829) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
• PubChem CID: 71692829
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
• SMILES: COC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O
• InChI: InChI=1S/C24H34N4O4/c1-31-24(30)14-18-6-9-28-17-19(18)3-2-12-32-22-5-4-21(27-10-7-25-8-11-27)13-20(22)15-26-16-23(28)29/h2-5,13,18-19,25-26H,6-12,14-17H2,1H3/b3-2-/t18-,19-/m0/s1
• InChIKey: VAQVSIJBJXHLMK-YJZIAQIGSA-N
• XLogP: 1.16
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate?

The IUPAC name of methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate (CID 71692829) is methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate.

What is the SMILES notation for methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate?

The canonical SMILES for methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate is COC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccc(N3CCNCC3)cc1CNCC2=O.

What is the InChIKey of methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate?

The InChIKey is VAQVSIJBJXHLMK-YJZIAQIGSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-31-24(30)14-18-6-9-28-17-19(18)3-2-12-32-22-5-4-21(27-10-7-25-8-11-27)13-20(22)15-26-16-23(28)29/h2-5,13,18-19,25-26H,6-12,14-17H2,1H3/b3-2-/t18-,19-/m0/s1.

What are the key properties of methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate?

methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate has a molecular weight of 442.56 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate is sourced from PubChem (CID 71692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).