4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

C26H30N6O2 — CID 66507109

About 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (PubChem CID 66507109) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

Molecular Properties

• Compound Name: 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
• PubChem CID: 66507109
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
• SMILES: c1ccc2c(c1)nc1n2C(c2ccc3c(c2)OCCO3)NC2=NCN(C3CCCCCC3)CN21
• InChI: InChI=1S/C26H30N6O2/c1-2-4-8-19(7-3-1)30-16-27-25-29-24(18-11-12-22-23(15-18)34-14-13-33-22)32-21-10-6-5-9-20(21)28-26(32)31(25)17-30/h5-6,9-12,15,19,24H,1-4,7-8,13-14,16-17H2,(H,27,29)
• InChIKey: QAZUYWZFVCODNP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 67.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?

The IUPAC name of 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (CID 66507109) is 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

What is the SMILES notation for 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?

The canonical SMILES for 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is c1ccc2c(c1)nc1n2C(c2ccc3c(c2)OCCO3)NC2=NCN(C3CCCCCC3)CN21.

What is the InChIKey of 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?

The InChIKey is QAZUYWZFVCODNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-2-4-8-19(7-3-1)30-16-27-25-29-24(18-11-12-22-23(15-18)34-14-13-33-22)32-21-10-6-5-9-20(21)28-26(32)31(25)17-30/h5-6,9-12,15,19,24H,1-4,7-8,13-14,16-17H2,(H,27,29).

What are the key properties of 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?

4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene has a molecular weight of 458.57 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is sourced from PubChem (CID 66507109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).