12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C22H23IN6O2 — CID 118114952

About 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 118114952) has the molecular formula C22H23IN6O2 and a molecular weight of 530.37 g/mol. Its IUPAC name is 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

• Compound Name: 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• PubChem CID: 118114952
• Molecular Formula: C22H23IN6O2
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.09
• IUPAC Name: 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• SMILES: C[C@@H]1CN(Cc2cnc3c(c2)c2ncnn2c(=O)n3Cc2cccc(I)c2)C[C@H](C)O1
• InChI: InChI=1S/C22H23IN6O2/c1-14-9-27(10-15(2)31-14)11-17-7-19-20(24-8-17)28(12-16-4-3-5-18(23)6-16)22(30)29-21(19)25-13-26-29/h3-8,13-15H,9-12H2,1-2H3/t14-,15+
• InChIKey: WUSQIEMTTSJENQ-GASCZTMLSA-N
• XLogP: 2.70
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The IUPAC name of 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 118114952) is 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

What is the SMILES notation for 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The canonical SMILES for 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is C[C@@H]1CN(Cc2cnc3c(c2)c2ncnn2c(=O)n3Cc2cccc(I)c2)C[C@H](C)O1.

What is the InChIKey of 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The InChIKey is WUSQIEMTTSJENQ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23IN6O2/c1-14-9-27(10-15(2)31-14)11-17-7-19-20(24-8-17)28(12-16-4-3-5-18(23)6-16)22(30)29-21(19)25-13-26-29/h3-8,13-15H,9-12H2,1-2H3/t14-,15+.

What are the key properties of 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 530.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(3-iodophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 118114952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).