methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate

C19H21N5O6 — CID 16593148

IUPACmethyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C19H21N5O6/c1-23-17-12(9-21-23)18(26)24(10-20-17)6-5-16(25)22-13-8-15(29-3)14(28-2)7-11(13)19(27)30-4/h7-10H,5-6H2,1-4H3,(H,22,25)
InChIKeyQGQPSXVZJPEQRF-UHFFFAOYSA-N
MW415.41 g/mol
LogP0.96
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate

methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate (PubChem CID 16593148) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
PubChem CID16593148
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Namemethyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(cnn2C)c1=O
InChIInChI=1S/C19H21N5O6/c1-23-17-12(9-21-23)18(26)24(10-20-17)6-5-16(25)22-13-8-15(29-3)14(28-2)7-11(13)19(27)30-4/h7-10H,5-6H2,1-4H3,(H,22,25)
InChIKeyQGQPSXVZJPEQRF-UHFFFAOYSA-N
XLogP0.96
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate (CID 16593148) is methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(cnn2C)c1=O.
What is the InChIKey of methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
The InChIKey is QGQPSXVZJPEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-23-17-12(9-21-23)18(26)24(10-20-17)6-5-16(25)22-13-8-15(29-3)14(28-2)7-11(13)19(27)30-4/h7-10H,5-6H2,1-4H3,(H,22,25).
What are the key properties of methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate?
methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate has a molecular weight of 415.41 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate is sourced from PubChem (CID 16593148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).