17-(3,4-dimethylphenyl)-13-hexyl-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

C27H29N5O — CID 2015263

About 17-(3,4-dimethylphenyl)-13-hexyl-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

17-(3,4-dimethylphenyl)-13-hexyl-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 2015263) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 17-(3,4-dimethylphenyl)-13-hexyl-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: 17-(3,4-dimethylphenyl)-13-hexyl-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: 2015263
• Molecular Formula: C27H29N5O
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.24
• IUPAC Name: 17-(3,4-dimethylphenyl)-13-hexyl-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-c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H29N5O/c1-5-6-7-10-15-31-19(4)28-25-23(27(31)33)24-26(30-22-12-9-8-11-21(22)29-24)32(25)20-14-13-17(2)18(3)16-20/h8-9,11-14,16H,5-7,10,15H2,1-4H3
• InChIKey: DGWRXMJSFIKLHV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(3,4-dimethylphenyl)-13-hexyl-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 17-(3,4-dimethylphenyl)-13-hexyl-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 2015263) is 17-(3,4-dimethylphenyl)-13-hexyl-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 17-(3,4-dimethylphenyl)-13-hexyl-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 17-(3,4-dimethylphenyl)-13-hexyl-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-c1ccc(C)c(C)c1.

What is the InChIKey of 17-(3,4-dimethylphenyl)-13-hexyl-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 DGWRXMJSFIKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-5-6-7-10-15-31-19(4)28-25-23(27(31)33)24-26(30-22-12-9-8-11-21(22)29-24)32(25)20-14-13-17(2)18(3)16-20/h8-9,11-14,16H,5-7,10,15H2,1-4H3.

What are the key properties of 17-(3,4-dimethylphenyl)-13-hexyl-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?

17-(3,4-dimethylphenyl)-13-hexyl-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 439.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3,4-dimethylphenyl)-13-hexyl-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 2015263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).