13-hexyl-17-(4-phenylmethoxyphenyl)-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

C31H29N5O2 — CID 2022114

About 13-hexyl-17-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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 2022114) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 13-hexyl-17-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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: 2022114
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: 13-hexyl-17-(4-phenylmethoxyphenyl)-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: CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H29N5O2/c1-2-3-4-10-19-35-21-32-29-27(31(35)37)28-30(34-26-14-9-8-13-25(26)33-28)36(29)23-15-17-24(18-16-23)38-20-22-11-6-5-7-12-22/h5-9,11-18,21H,2-4,10,19-20H2,1H3
• InChIKey: NKLOBRZZIDOCTN-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-17-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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 2022114) is 13-hexyl-17-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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 CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 13-hexyl-17-(4-phenylmethoxyphenyl)-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 NKLOBRZZIDOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-2-3-4-10-19-35-21-32-29-27(31(35)37)28-30(34-26-14-9-8-13-25(26)33-28)36(29)23-15-17-24(18-16-23)38-20-22-11-6-5-7-12-22/h5-9,11-18,21H,2-4,10,19-20H2,1H3.

What are the key properties of 13-hexyl-17-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-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 503.61 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-hexyl-17-(4-phenylmethoxyphenyl)-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 2022114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).