4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde

C32H40N4O5 — CID 171135692

About 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 171135692) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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: 171135692
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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: COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)N4CCN(C=O)CC4)[C@@H](C=CCOc4ccccc4C2)C3)c1
• InChI: InChI=1S/C32H40N4O5/c1-40-29-9-4-6-25(18-29)20-34-21-28-7-2-3-10-30(28)41-17-5-8-27-22-36(32(39)23-34)12-11-26(27)19-31(38)35-15-13-33(24-37)14-16-35/h2-10,18,24,26-27H,11-17,19-23H2,1H3/t26-,27-/m0/s1
• InChIKey: DFXVLYQGISCCNV-SVBPBHIXSA-N
• XLogP: 2.80
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	2.80
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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 171135692) is 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 COc1cccc(CN2CC(=O)N3CC[C@@H](CC(=O)N4CCN(C=O)CC4)[C@@H](C=CCOc4ccccc4C2)C3)c1.

What is the InChIKey of 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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 DFXVLYQGISCCNV-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-40-29-9-4-6-25(18-29)20-34-21-28-7-2-3-10-30(28)41-17-5-8-27-22-36(32(39)23-34)12-11-26(27)19-31(38)35-15-13-33(24-37)14-16-35/h2-10,18,24,26-27H,11-17,19-23H2,1H3/t26-,27-/m0/s1.

What are the key properties of 4-[2-[(16S,17S)-4-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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 560.70 g/mol, XLogP of 2.80, 6 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-[(3-methoxyphenyl)methyl]-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 171135692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).