3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione

C25H23N3O6 — CID 177498431

IUPAC3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione
SMILESCC1Oc2cccc(c2)NC(=O)COc2cccc(c2)NC(=O)COc2cccc(c2)NC1=O
InChIInChI=1S/C25H23N3O6/c1-16-25(31)28-19-7-3-9-21(12-19)33-14-23(29)26-17-5-2-8-20(11-17)32-15-24(30)27-18-6-4-10-22(13-18)34-16/h2-13,16H,14-15H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyCMEDWEAZBFTAQQ-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.44
Rot. Bonds

About 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione

3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione (PubChem CID 177498431) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione.

Molecular Properties

Compound Name3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione
PubChem CID177498431
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione
SMILESCC1Oc2cccc(c2)NC(=O)COc2cccc(c2)NC(=O)COc2cccc(c2)NC1=O
InChIInChI=1S/C25H23N3O6/c1-16-25(31)28-19-7-3-9-21(12-19)33-14-23(29)26-17-5-2-8-20(11-17)32-15-24(30)27-18-6-4-10-22(13-18)34-16/h2-13,16H,14-15H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyCMEDWEAZBFTAQQ-UHFFFAOYSA-N
XLogP3.44
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione?
The IUPAC name of 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione (CID 177498431) is 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione.
What is the SMILES notation for 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione?
The canonical SMILES for 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione is CC1Oc2cccc(c2)NC(=O)COc2cccc(c2)NC(=O)COc2cccc(c2)NC1=O.
What is the InChIKey of 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione?
The InChIKey is CMEDWEAZBFTAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-16-25(31)28-19-7-3-9-21(12-19)33-14-23(29)26-17-5-2-8-20(11-17)32-15-24(30)27-18-6-4-10-22(13-18)34-16/h2-13,16H,14-15H2,1H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione?
3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione has a molecular weight of 461.47 g/mol, XLogP of 3.44, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione is sourced from PubChem (CID 177498431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).