4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde

C30H40N4O6 — CID 171135718

About 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde

4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde (PubChem CID 171135718) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
• PubChem CID: 171135718
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
• SMILES: O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C(=O)C2CCOCC2)CC3=O)CC1
• InChI: InChI=1S/C30H40N4O6/c35-22-31-11-13-32(14-12-31)28(36)18-24-7-10-33-19-25(24)5-3-15-40-27-6-2-1-4-26(27)20-34(21-29(33)37)30(38)23-8-16-39-17-9-23/h1-6,22-25H,7-21H2/t24-,25-/m0/s1
• InChIKey: ULHVWQSOQSDMNJ-DQEYMECFSA-N
• XLogP: 1.55
• TPSA: 99.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde?

The IUPAC name of 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde (CID 171135718) is 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde?

The canonical SMILES for 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccccc2CN(C(=O)C2CCOCC2)CC3=O)CC1.

What is the InChIKey of 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde?

The InChIKey is ULHVWQSOQSDMNJ-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N4O6/c35-22-31-11-13-32(14-12-31)28(36)18-24-7-10-33-19-25(24)5-3-15-40-27-6-2-1-4-26(27)20-34(21-29(33)37)30(38)23-8-16-39-17-9-23/h1-6,22-25H,7-21H2/t24-,25-/m0/s1.

What are the key properties of 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde?

4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde has a molecular weight of 552.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(16S,17S)-4-(oxane-4-carbonyl)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 171135718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).