7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

C20H29IN5O2P — CID 140548547

About 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one

7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (PubChem CID 140548547) has the molecular formula C20H29IN5O2P and a molecular weight of 529.36 g/mol. Its IUPAC name is 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.

Molecular Properties

• Compound Name: 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
• PubChem CID: 140548547
• Molecular Formula: C20H29IN5O2P
• Molecular Weight: 529.36 g/mol
• Exact Mass: 529.11
• IUPAC Name: 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one
• SMILES: CN(CC1c2c(cnn2C)C2CN1C(=O)N2OCc1ccccc1)P(C)(C)(C)I
• InChI: InChI=1S/C20H29IN5O2P/c1-23(29(3,4,5)21)12-18-19-16(11-22-24(19)2)17-13-25(18)20(27)26(17)28-14-15-9-7-6-8-10-15/h6-11,17-18H,12-14H2,1-5H3
• InChIKey: SCQKNHUBGLXSQQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 53.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?

The IUPAC name of 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one (CID 140548547) is 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one.

What is the SMILES notation for 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?

The canonical SMILES for 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is CN(CC1c2c(cnn2C)C2CN1C(=O)N2OCc1ccccc1)P(C)(C)(C)I.

What is the InChIKey of 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?

The InChIKey is SCQKNHUBGLXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IN5O2P/c1-23(29(3,4,5)21)12-18-19-16(11-22-24(19)2)17-13-25(18)20(27)26(17)28-14-15-9-7-6-8-10-15/h6-11,17-18H,12-14H2,1-5H3.

What are the key properties of 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one?

7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one has a molecular weight of 529.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[iodo(trimethyl)-λ5-phosphanyl]-methylamino]methyl]-5-methyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-9-one is sourced from PubChem (CID 140548547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).