20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

C21H23N3O3 — CID 170222090

IUPAC20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCCCCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCCN=2
InChIInChI=1S/C21H23N3O3/c1-2-3-4-6-24-7-9-26-21-12-16-20(13-17(21)24)27-19-10-14-18(11-15(19)23-16)25-8-5-22-14/h10-13H,2-9H2,1H3
InChIKeyFXQUGCHLKONMTB-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.14
Rot. Bonds4

About 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene

20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (PubChem CID 170222090) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.

Molecular Properties

Compound Name20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
PubChem CID170222090
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene
SMILESCCCCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCCN=2
InChIInChI=1S/C21H23N3O3/c1-2-3-4-6-24-7-9-26-21-12-16-20(13-17(21)24)27-19-10-14-18(11-15(19)23-16)25-8-5-22-14/h10-13H,2-9H2,1H3
InChIKeyFXQUGCHLKONMTB-UHFFFAOYSA-N
XLogP3.14
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The IUPAC name of 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene (CID 170222090) is 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene.
What is the SMILES notation for 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The canonical SMILES for 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is CCCCCN1CCOc2cc3c(cc21)Oc1cc2c(cc1=N3)OCCN=2.
What is the InChIKey of 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
The InChIKey is FXQUGCHLKONMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-4-6-24-7-9-26-21-12-16-20(13-17(21)24)27-19-10-14-18(11-15(19)23-16)25-8-5-22-14/h10-13H,2-9H2,1H3.
What are the key properties of 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene?
20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene has a molecular weight of 365.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-pentyl-2,9,17-trioxa-6,13,20-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene is sourced from PubChem (CID 170222090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).