11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C19H19N5O4 — CID 43864886

IUPAC11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(C(CO)CO)ccc3nc3nc(C)nn23)cc1
InChIInChI=1S/C19H19N5O4/c1-11-20-19-21-15-7-8-23(13(9-25)10-26)18(27)16(15)17(24(19)22-11)12-3-5-14(28-2)6-4-12/h3-8,13,25-26H,9-10H2,1-2H3
InChIKeyPMMAAGRPEVCSFS-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.95
Rot. Bonds5

About 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 43864886) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID43864886
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(C(CO)CO)ccc3nc3nc(C)nn23)cc1
InChIInChI=1S/C19H19N5O4/c1-11-20-19-21-15-7-8-23(13(9-25)10-26)18(27)16(15)17(24(19)22-11)12-3-5-14(28-2)6-4-12/h3-8,13,25-26H,9-10H2,1-2H3
InChIKeyPMMAAGRPEVCSFS-UHFFFAOYSA-N
XLogP0.95
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one with MolForge

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Related Compounds

8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864881
11-[2-(4-methoxyphenyl)ethyl]-5-methyl-8-phenyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864842
5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864841
8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 39335781
7-(4-methoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66491531
8-(3-chlorophenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 135994397
4-(4-methoxyphenyl)-6-methyl-2-(methylamino)pyrido[4,3-d]pyrimidin-5-one
CID 52933362
5-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 58962984
11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
1-[6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]imidazo[1,2-b][1,2,4,5]tetrazin-7-yl]ethanone
CID 134909719
3-(4-methoxyphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135697428
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 43864886) is 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is COc1ccc(-c2c3c(=O)n(C(CO)CO)ccc3nc3nc(C)nn23)cc1.
What is the InChIKey of 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is PMMAAGRPEVCSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-20-19-21-15-7-8-23(13(9-25)10-26)18(27)16(15)17(24(19)22-11)12-3-5-14(28-2)6-4-12/h3-8,13,25-26H,9-10H2,1-2H3.
What are the key properties of 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 381.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 43864886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).