17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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

C28H29N5O3 — CID 2022546

About 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 2022546) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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: 2022546
• Molecular Formula: C28H29N5O3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.23
• IUPAC Name: 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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: CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H29N5O3/c1-3-4-5-6-9-14-32-18(2)29-26-24(28(32)34)25-27(31-21-11-8-7-10-20(21)30-25)33(26)19-12-13-22-23(17-19)36-16-15-35-22/h7-8,10-13,17H,3-6,9,14-16H2,1-2H3
• InChIKey: SVCDVLQCICGDCI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 2022546) is 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 CCCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2.

What is the InChIKey of 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 SVCDVLQCICGDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-4-5-6-9-14-32-18(2)29-26-24(28(32)34)25-27(31-21-11-8-7-10-20(21)30-25)33(26)19-12-13-22-23(17-19)36-16-15-35-22/h7-8,10-13,17H,3-6,9,14-16H2,1-2H3.

What are the key properties of 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 483.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,3-dihydro-1,4-benzodioxin-6-yl)-13-heptyl-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 2022546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).