4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine

C38H36N10O — CID 58034532

About 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine

4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine (PubChem CID 58034532) has the molecular formula C38H36N10O and a molecular weight of 648.78 g/mol. Its IUPAC name is 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine
• PubChem CID: 58034532
• Molecular Formula: C38H36N10O
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.31
• IUPAC Name: 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine
• SMILES: c1ccc(-c2cc3cnc4nc(N5CCOCC5)nn4c3nc2-c2ccc(CN3CCC(C4=NC(c5ccccn5)=NC4)CC3)cc2)cc1
• InChI: InChI=1S/C38H36N10O/c1-2-6-27(7-3-1)31-22-30-23-41-37-44-38(47-18-20-49-21-19-47)45-48(37)36(30)43-34(31)29-11-9-26(10-12-29)25-46-16-13-28(14-17-46)33-24-40-35(42-33)32-8-4-5-15-39-32/h1-12,15,22-23,28H,13-14,16-21,24-25H2
• InChIKey: DFYMGCVXAZDTOW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 109.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine?

The IUPAC name of 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine (CID 58034532) is 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine.

What is the SMILES notation for 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine?

The canonical SMILES for 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine is c1ccc(-c2cc3cnc4nc(N5CCOCC5)nn4c3nc2-c2ccc(CN3CCC(C4=NC(c5ccccn5)=NC4)CC3)cc2)cc1.

What is the InChIKey of 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine?

The InChIKey is DFYMGCVXAZDTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N10O/c1-2-6-27(7-3-1)31-22-30-23-41-37-44-38(47-18-20-49-21-19-47)45-48(37)36(30)43-34(31)29-11-9-26(10-12-29)25-46-16-13-28(14-17-46)33-24-40-35(42-33)32-8-4-5-15-39-32/h1-12,15,22-23,28H,13-14,16-21,24-25H2.

What are the key properties of 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine?

4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine has a molecular weight of 648.78 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-phenyl-12-[4-[[4-(2-pyridin-2-yl-4H-imidazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]morpholine is sourced from PubChem (CID 58034532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).