5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione

C20H16N2O4 — CID 10450406

IUPAC5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIInChI=1S/C20H16N2O4/c1-2-20(26)14-8-16-18-11(5-10-6-12(23)3-4-15(10)21-18)9-22(16)19(25)13(14)7-17(20)24/h3-6,8,23,26H,2,7,9H2,1H3
InChIKeyKTIRBUGSEJOKOQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.85
Rot. Bonds1

About 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione

5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione (PubChem CID 10450406) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione.

Molecular Properties

Compound Name5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
PubChem CID10450406
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIInChI=1S/C20H16N2O4/c1-2-20(26)14-8-16-18-11(5-10-6-12(23)3-4-15(10)21-18)9-22(16)19(25)13(14)7-17(20)24/h3-6,8,23,26H,2,7,9H2,1H3
InChIKeyKTIRBUGSEJOKOQ-UHFFFAOYSA-N
XLogP1.85
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione with MolForge

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Related Compounds

19-ethyl-7-hydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 143485013
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
[(19R,20S)-20-ethyl-7,20-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-19-yl] acetate
CID 70673741
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 56980976
[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] pentanoate
CID 118246578
(19R)-19-ethyl-19-hydroxy-7-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 54760209
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(19R)-10,19-diethyl-7,19-dihydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 159015212
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The IUPAC name of 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione (CID 10450406) is 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione.
What is the SMILES notation for 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The canonical SMILES for 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione is CCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1.
What is the InChIKey of 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The InChIKey is KTIRBUGSEJOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-20(26)14-8-16-18-11(5-10-6-12(23)3-4-15(10)21-18)9-22(16)19(25)13(14)7-17(20)24/h3-6,8,23,26H,2,7,9H2,1H3.
What are the key properties of 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione has a molecular weight of 348.36 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5,16-dihydroxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione is sourced from PubChem (CID 10450406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).