methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate

C19H16N4O4 — CID 136981378

IUPACmethyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C19H16N4O4/c1-26-12-5-3-4-10(6-12)7-14-22-17-15(18(24)23-14)16-13(21-17)8-11(9-20-16)19(25)27-2/h3-6,8-9H,7H2,1-2H3,(H2,21,22,23,24)
InChIKeyWMQYYHGICVHFPH-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.19
Rot. Bonds4

About methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate

methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate (PubChem CID 136981378) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
PubChem CID136981378
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Namemethyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C19H16N4O4/c1-26-12-5-3-4-10(6-12)7-14-22-17-15(18(24)23-14)16-13(21-17)8-11(9-20-16)19(25)27-2/h3-6,8-9H,7H2,1-2H3,(H2,21,22,23,24)
InChIKeyWMQYYHGICVHFPH-UHFFFAOYSA-N
XLogP2.19
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
13-oxo-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylic acid
CID 146336794
methyl 13-chloro-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471299
5-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 114204923
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 95466644
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 4-amino-2-[(3-methoxyphenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647516
methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268

Frequently Asked Questions

What is the IUPAC name of methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate?
The IUPAC name of methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate (CID 136981378) is methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate.
What is the SMILES notation for methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate?
The canonical SMILES for methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate is COC(=O)c1cnc2c(c1)[nH]c1nc(Cc3cccc(OC)c3)[nH]c(=O)c12.
What is the InChIKey of methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate?
The InChIKey is WMQYYHGICVHFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-26-12-5-3-4-10(6-12)7-14-22-17-15(18(24)23-14)16-13(21-17)8-11(9-20-16)19(25)27-2/h3-6,8-9H,7H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate?
methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate is sourced from PubChem (CID 136981378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).