12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

C16H14N4O5 — CID 135524242

IUPAC12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCOc1cc(C2C3=C(COC3=O)Nc3nc(N)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C16H14N4O5/c1-24-9-4-6(2-3-8(9)21)10-11-7(5-25-15(11)23)18-13-12(10)14(22)20-16(17)19-13/h2-4,10,21H,5H2,1H3,(H4,17,18,19,20,22)
InChIKeyWJJZRTQVSWHRFG-UHFFFAOYSA-N
MW342.31 g/mol
LogP0.43
Rot. Bonds2

About 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (PubChem CID 135524242) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.

Molecular Properties

Compound Name12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
PubChem CID135524242
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCOc1cc(C2C3=C(COC3=O)Nc3nc(N)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C16H14N4O5/c1-24-9-4-6(2-3-8(9)21)10-11-7(5-25-15(11)23)18-13-12(10)14(22)20-16(17)19-13/h2-4,10,21H,5H2,1H3,(H4,17,18,19,20,22)
InChIKeyWJJZRTQVSWHRFG-UHFFFAOYSA-N
XLogP0.43
TPSA139.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione with MolForge

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
CID 2999242
CID 2999242
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione
CID 71754865
4-(3-hydroxy-4-methoxyphenyl)-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyridine-2,5(6H)-dione
CID 71755032
6-acetyl-2-amino-5-(3,4-dimethoxyphenyl)-7-methyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 168290230
5-(3-Hydroxy-4-methoxyphenyl)-2-methylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 166937622
8-(4-Ethoxy-3-methoxyphenyl)-13-ethyl-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione
CID 16255129

Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The IUPAC name of 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (CID 135524242) is 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.
What is the SMILES notation for 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The canonical SMILES for 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is COc1cc(C2C3=C(COC3=O)Nc3nc(N)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The InChIKey is WJJZRTQVSWHRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-24-9-4-6(2-3-8(9)21)10-11-7(5-25-15(11)23)18-13-12(10)14(22)20-16(17)19-13/h2-4,10,21H,5H2,1H3,(H4,17,18,19,20,22).
What are the key properties of 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione has a molecular weight of 342.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(4-hydroxy-3-methoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is sourced from PubChem (CID 135524242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).