3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione

C15H18N2O5 — CID 14588337

IUPAC3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione
SMILESCOc1c(C)c(O)c2c(c1O)C1CN(C)C(=O)C(C2=O)N1C
InChIInChI=1S/C15H18N2O5/c1-6-11(18)9-8(13(20)14(6)22-4)7-5-16(2)15(21)10(12(9)19)17(7)3/h7,10,18,20H,5H2,1-4H3
InChIKeyAJWAAZQXEBMASM-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.42
Rot. Bonds1

About 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione

3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione (PubChem CID 14588337) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione.

Molecular Properties

Compound Name3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione
PubChem CID14588337
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione
SMILESCOc1c(C)c(O)c2c(c1O)C1CN(C)C(=O)C(C2=O)N1C
InChIInChI=1S/C15H18N2O5/c1-6-11(18)9-8(13(20)14(6)22-4)7-5-16(2)15(21)10(12(9)19)17(7)3/h7,10,18,20H,5H2,1-4H3
InChIKeyAJWAAZQXEBMASM-UHFFFAOYSA-N
XLogP0.42
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(1S,10R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-16,19-dihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 173484367
(1R,10R,13S)-16,19-dihydroxy-7,8,18-trimethoxy-5,6,17,21-tetramethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaene-12,14-dione
CID 58025097
N-[[(1R,2R,10R,13R)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]-2-oxopropanamide
CID 50918909
16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
CID 162989828
[16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl 2-methylbut-2-enoate
CID 72809023
2-methoxy-3,5,6-trimethylbenzene-1,4-diol
CID 19817257
(10S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 59878455
(1R,10S,13S)-16-bromo-10-ethyl-19-hydroxy-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15,17,19-hexaene-3,12-dione
CID 91297257
(10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 59878411
(10R,13S)-3,5,19-trihydroxy-10-(hydroxymethyl)-7,8,18-trimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-12-one
CID 59878408
2-methoxy-4,6-dimethylbenzene-1,3,5-triol
CID 86718657
4-methoxy-2,5,6-trimethylbenzene-1,3-diol
CID 154393157

Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione?
The IUPAC name of 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione (CID 14588337) is 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione.
What is the SMILES notation for 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione?
The canonical SMILES for 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione is COc1c(C)c(O)c2c(c1O)C1CN(C)C(=O)C(C2=O)N1C.
What is the InChIKey of 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione?
The InChIKey is AJWAAZQXEBMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-6-11(18)9-8(13(20)14(6)22-4)7-5-16(2)15(21)10(12(9)19)17(7)3/h7,10,18,20H,5H2,1-4H3.
What are the key properties of 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione?
3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione has a molecular weight of 306.32 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-4-methoxy-5,11,13-trimethyl-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8,10-dione is sourced from PubChem (CID 14588337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).