5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione

C22H18N2O6 — CID 10763844

IUPAC5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C22H18N2O6/c1-2-22(27)7-19(25)28-9-13-14(22)5-16-20-12(8-24(16)21(13)26)3-11-4-17-18(30-10-29-17)6-15(11)23-20/h3-6,27H,2,7-10H2,1H3
InChIKeyMWDHYRWFFNTLOV-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.20
Rot. Bonds1

About 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione

5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione (PubChem CID 10763844) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione.

Molecular Properties

Compound Name5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione
PubChem CID10763844
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIInChI=1S/C22H18N2O6/c1-2-22(27)7-19(25)28-9-13-14(22)5-16-20-12(8-24(16)21(13)26)3-11-4-17-18(30-10-29-17)6-15(11)23-20/h3-6,27H,2,7-10H2,1H3
InChIKeyMWDHYRWFFNTLOV-UHFFFAOYSA-N
XLogP2.20
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione?
The IUPAC name of 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione (CID 10763844) is 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione.
What is the SMILES notation for 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione?
The canonical SMILES for 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione is CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.
What is the InChIKey of 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione?
The InChIKey is MWDHYRWFFNTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-2-22(27)7-19(25)28-9-13-14(22)5-16-20-12(8-24(16)21(13)26)3-11-4-17-18(30-10-29-17)6-15(11)23-20/h3-6,27H,2,7-10H2,1H3.
What are the key properties of 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione?
5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione has a molecular weight of 406.39 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxy-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.02,12.04,10.016,24.018,22]pentacosa-1(14),2,4(10),15,17,22,24-heptaene-7,11-dione is sourced from PubChem (CID 10763844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).