3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H45N7O3 — CID 178026081

About 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 178026081) has the molecular formula C38H45N7O3 and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 178026081
• Molecular Formula: C38H45N7O3
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.36
• IUPAC Name: 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C/c1cc(NC2CCN(c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)ccc1NC
• InChI: InChI=1S/C38H45N7O3/c1-40-34-9-5-31(21-28(34)22-39)41-30-14-18-44(19-15-30)32-6-2-25(3-7-32)23-43-16-12-26(13-17-43)27-4-8-33-29(20-27)24-45(38(33)48)35-10-11-36(46)42-37(35)47/h2-9,20-22,26,30,35,39-41H,10-19,23-24H2,1H3,(H,42,46,47)/b39-22+
• InChIKey: ANAFAOPGPNNVCJ-WVKHYPTHSA-N
• XLogP: 4.95
• TPSA: 120.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 178026081) is 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C/c1cc(NC2CCN(c3ccc(CN4CCC(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)CC2)ccc1NC.

What is the InChIKey of 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ANAFAOPGPNNVCJ-WVKHYPTHSA-N. The full InChI is InChI=1S/C38H45N7O3/c1-40-34-9-5-31(21-28(34)22-39)41-30-14-18-44(19-15-30)32-6-2-25(3-7-32)23-43-16-12-26(13-17-43)27-4-8-33-29(20-27)24-45(38(33)48)35-10-11-36(46)42-37(35)47/h2-9,20-22,26,30,35,39-41H,10-19,23-24H2,1H3,(H,42,46,47)/b39-22+.

What are the key properties of 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 647.82 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-[4-[3-methanimidoyl-4-(methylamino)anilino]piperidin-1-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 178026081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).