(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

C17H17N5O5 — CID 135831172

IUPAC(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc(OC)c1OC
InChIInChI=1S/C17H17N5O5/c1-25-10-4-8(5-11(26-2)14(10)27-3)9-6-12(23)20-15-13(9)16(24)21-17-18-7-19-22(15)17/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,18,19,21,24)/t9-/m1/s1
InChIKeyXBYYAWOQWHFGIX-SECBINFHSA-N
MW371.35 g/mol
LogP0.92
Rot. Bonds4

About (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

(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 (PubChem CID 135831172) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135831172
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc(OC)c1OC
InChIInChI=1S/C17H17N5O5/c1-25-10-4-8(5-11(26-2)14(10)27-3)9-6-12(23)20-15-13(9)16(24)21-17-18-7-19-22(15)17/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,18,19,21,24)/t9-/m1/s1
InChIKeyXBYYAWOQWHFGIX-SECBINFHSA-N
XLogP0.92
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(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
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
(4S)-1,3-dimethyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826258
5-(4-hydroxy-3,5-dimethoxyphenyl)-1-methyl-2-sulfanylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 4910654
(5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774706
2-ethylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135413748
1-cyclopentyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632536
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888141

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is XBYYAWOQWHFGIX-SECBINFHSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-25-10-4-8(5-11(26-2)14(10)27-3)9-6-12(23)20-15-13(9)16(24)21-17-18-7-19-22(15)17/h4-5,7,9H,6H2,1-3H3,(H,20,23)(H,18,19,21,24)/t9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135831172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).