13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C25H24IN5O — CID 2018176

About 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2018176) has the molecular formula C25H24IN5O and a molecular weight of 537.41 g/mol. Its IUPAC name is 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

• Compound Name: 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• PubChem CID: 2018176
• Molecular Formula: C25H24IN5O
• Molecular Weight: 537.41 g/mol
• Exact Mass: 537.10
• IUPAC Name: 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• SMILES: CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(I)c1
• InChI: InChI=1S/C25H24IN5O/c1-3-4-5-8-14-30-16(2)27-23-21(25(30)32)22-24(29-20-13-7-6-12-19(20)28-22)31(23)18-11-9-10-17(26)15-18/h6-7,9-13,15H,3-5,8,14H2,1-2H3
• InChIKey: DTVFNNWOQUMMQT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2018176) is 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(I)c1.

What is the InChIKey of 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is DTVFNNWOQUMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN5O/c1-3-4-5-8-14-30-16(2)27-23-21(25(30)32)22-24(29-20-13-7-6-12-19(20)28-22)31(23)18-11-9-10-17(26)15-18/h6-7,9-13,15H,3-5,8,14H2,1-2H3.

What are the key properties of 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 537.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-hexyl-17-(3-iodophenyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2018176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).