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

C30H37N5O4 — CID 171135698

About 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde (PubChem CID 171135698) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde
• PubChem CID: 171135698
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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(Cc2ccncc2)CC3=O)CC1
• InChI: InChI=1S/C30H37N5O4/c36-23-32-13-15-34(16-14-32)29(37)18-25-9-12-35-21-26(25)5-3-17-39-28-6-2-1-4-27(28)20-33(22-30(35)38)19-24-7-10-31-11-8-24/h1-8,10-11,23,25-26H,9,12-22H2/t25-,26-/m0/s1
• InChIKey: ZZQDHUDHXUDPAQ-UIOOFZCWSA-N
• XLogP: 2.19
• TPSA: 86.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.19
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)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetyl]piperazine-1-carbaldehyde (CID 171135698) is 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-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(Cc2ccncc2)CC3=O)CC1.

What is the InChIKey of 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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 ZZQDHUDHXUDPAQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H37N5O4/c36-23-32-13-15-34(16-14-32)29(37)18-25-9-12-35-21-26(25)5-3-17-39-28-6-2-1-4-27(28)20-33(22-30(35)38)19-24-7-10-31-11-8-24/h1-8,10-11,23,25-26H,9,12-22H2/t25-,26-/m0/s1.

What are the key properties of 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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)-2-oxo-4-(pyridin-4-ylmethyl)-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 531.66 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(16S,17S)-2-oxo-4-(pyridin-4-ylmethyl)-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 171135698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).