methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate

C20H19N5O6 — CID 66504848

IUPACmethyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
SMILESCOCc1nc2ncc3c(=O)n(-c4cc(OC)c(OC)cc4C(=O)OC)ccc3n2n1
InChIInChI=1S/C20H19N5O6/c1-28-10-17-22-20-21-9-12-13(25(20)23-17)5-6-24(18(12)26)14-8-16(30-3)15(29-2)7-11(14)19(27)31-4/h5-9H,10H2,1-4H3
InChIKeyODJOHQVIEZTDNB-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.38
Rot. Bonds6

About methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate

methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate (PubChem CID 66504848) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
PubChem CID66504848
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Namemethyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
SMILESCOCc1nc2ncc3c(=O)n(-c4cc(OC)c(OC)cc4C(=O)OC)ccc3n2n1
InChIInChI=1S/C20H19N5O6/c1-28-10-17-22-20-21-9-12-13(25(20)23-17)5-6-24(18(12)26)14-8-16(30-3)15(29-2)7-11(14)19(27)31-4/h5-9H,10H2,1-4H3
InChIKeyODJOHQVIEZTDNB-UHFFFAOYSA-N
XLogP1.38
TPSA119.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56923252
11-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56920485
N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
CID 66504763
4-(methoxymethyl)-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504914
4-(methoxymethyl)-11-(4-methylpiperazin-1-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504953
4-(methoxymethyl)-11-(pyridin-4-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504856
4-(methoxymethyl)-11-[(4-methylphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504961
11-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504871
4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864375
4-(methoxymethyl)-11-(1-thiophen-3-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504899
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200
4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498888

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate (CID 66504848) is methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate is COCc1nc2ncc3c(=O)n(-c4cc(OC)c(OC)cc4C(=O)OC)ccc3n2n1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The InChIKey is ODJOHQVIEZTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-28-10-17-22-20-21-9-12-13(25(20)23-17)5-6-24(18(12)26)14-8-16(30-3)15(29-2)7-11(14)19(27)31-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate has a molecular weight of 425.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate is sourced from PubChem (CID 66504848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).