(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene

C24H23N5O2 — CID 138578013

IUPAC(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene
SMILESC1=C\CCOc2ncnc3ccc(cc23)Nc2ncc3cccc(c3n2)OCCCC/1
InChIInChI=1S/C24H23N5O2/c1-2-4-6-13-31-23-19-14-18(10-11-20(19)26-16-27-23)28-24-25-15-17-8-7-9-21(22(17)29-24)30-12-5-3-1/h2,4,7-11,14-16H,1,3,5-6,12-13H2,(H,25,28,29)/b4-2-
InChIKeyVMZQZLFVCJQHEX-RQOWECAXSA-N
MW413.48 g/mol
LogP5.20
Rot. Bonds

About (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene

(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene (PubChem CID 138578013) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene.

Molecular Properties

Compound Name(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene
PubChem CID138578013
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene
SMILESC1=C\CCOc2ncnc3ccc(cc23)Nc2ncc3cccc(c3n2)OCCCC/1
InChIInChI=1S/C24H23N5O2/c1-2-4-6-13-31-23-19-14-18(10-11-20(19)26-16-27-23)28-24-25-15-17-8-7-9-21(22(17)29-24)30-12-5-3-1/h2,4,7-11,14-16H,1,3,5-6,12-13H2,(H,25,28,29)/b4-2-
InChIKeyVMZQZLFVCJQHEX-RQOWECAXSA-N
XLogP5.20
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene?
The IUPAC name of (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene (CID 138578013) is (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene.
What is the SMILES notation for (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene?
The canonical SMILES for (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene is C1=C\CCOc2ncnc3ccc(cc23)Nc2ncc3cccc(c3n2)OCCCC/1.
What is the InChIKey of (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene?
The InChIKey is VMZQZLFVCJQHEX-RQOWECAXSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-2-4-6-13-31-23-19-14-18(10-11-20(19)26-16-27-23)28-24-25-15-17-8-7-9-21(22(17)29-24)30-12-5-3-1/h2,4,7-11,14-16H,1,3,5-6,12-13H2,(H,25,28,29)/b4-2-.
What are the key properties of (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene?
(16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene has a molecular weight of 413.48 g/mol, XLogP of 5.20, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-11,20-dioxa-2,4,22,24,31-pentazapentacyclo[19.6.2.23,6.05,10.025,29]hentriaconta-1(28),3(31),4,6(30),7,9,16,21,23,25(29),26-undecaene is sourced from PubChem (CID 138578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).