5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene

C21H22ClN3O5 — CID 165430654

IUPAC5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene
SMILESCOc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
InChIInChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25)
InChIKeyOPYKRPJXSJBBEP-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.84
Rot. Bonds1

About 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene

5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene (PubChem CID 165430654) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene.

Molecular Properties

Compound Name5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene
PubChem CID165430654
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene
SMILESCOc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
InChIInChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25)
InChIKeyOPYKRPJXSJBBEP-UHFFFAOYSA-N
XLogP3.84
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene?
The IUPAC name of 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene (CID 165430654) is 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene.
What is the SMILES notation for 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene?
The canonical SMILES for 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene is COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3.
What is the InChIKey of 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene?
The InChIKey is OPYKRPJXSJBBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25).
What are the key properties of 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene?
5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene has a molecular weight of 431.88 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-20-methoxy-9,12,15,18-tetraoxa-2,23,25-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene is sourced from PubChem (CID 165430654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).