4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

C30H42N6O2 — CID 67031311

About 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide

4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (PubChem CID 67031311) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
• PubChem CID: 67031311
• Molecular Formula: C30H42N6O2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.34
• IUPAC Name: 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(N2CCCCCCC2)cc1
• InChI: InChI=1S/C30H42N6O2/c1-3-27-25(28(33-23-14-18-38-19-15-23)26-21-32-36(4-2)29(26)34-27)20-31-30(37)22-10-12-24(13-11-22)35-16-8-6-5-7-9-17-35/h10-13,21,23H,3-9,14-20H2,1-2H3,(H,31,37)(H,33,34)
• InChIKey: XLXNDLWHIYHGFS-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The IUPAC name of 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide (CID 67031311) is 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide.

What is the SMILES notation for 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The canonical SMILES for 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(N2CCCCCCC2)cc1.

What is the InChIKey of 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

The InChIKey is XLXNDLWHIYHGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2/c1-3-27-25(28(33-23-14-18-38-19-15-23)26-21-32-36(4-2)29(26)34-27)20-31-30(37)22-10-12-24(13-11-22)35-16-8-6-5-7-9-17-35/h10-13,21,23H,3-9,14-20H2,1-2H3,(H,31,37)(H,33,34).

What are the key properties of 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide?

4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide has a molecular weight of 518.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide is sourced from PubChem (CID 67031311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).