(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C16H15N5O4 — CID 135831130

IUPAC(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1OC
InChIInChI=1S/C16H15N5O4/c1-24-10-4-3-8(5-11(10)25-2)9-6-12(22)19-14-13(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)/t9-/m1/s1
InChIKeyNDNGBXQOXVLGBJ-SECBINFHSA-N
MW341.33 g/mol
LogP0.91
Rot. Bonds3

About (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135831130) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135831130
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1OC
InChIInChI=1S/C16H15N5O4/c1-24-10-4-3-8(5-11(10)25-2)9-6-12(22)19-14-13(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)/t9-/m1/s1
InChIKeyNDNGBXQOXVLGBJ-SECBINFHSA-N
XLogP0.91
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione with MolForge

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Related Compounds

(10S)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831171
(10R)-10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831172
10-(3,4,5-trimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413840
10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413677
(10R)-10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135831126
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621021
(4S)-4-(3,4-dimethoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135873552
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172
5-(4-hydroxy-3,5-dimethoxyphenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 4910654
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51802228
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577637

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135831130) is (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is COc1ccc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1OC.
What is the InChIKey of (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is NDNGBXQOXVLGBJ-SECBINFHSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-24-10-4-3-8(5-11(10)25-2)9-6-12(22)19-14-13(9)15(23)20-16-17-7-18-21(14)16/h3-5,7,9H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)/t9-/m1/s1.
What are the key properties of (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
(10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 341.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(3,4-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 135831130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).