methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate

C22H21N3O7 — CID 91637627

IUPACmethyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C22H21N3O7/c1-30-15-9-8-13-18(19(15)32-3)22(29)25-14-7-5-4-6-12(14)21(28)24(20(13)25)11-16(26)23-10-17(27)31-2/h4-9,20H,10-11H2,1-3H3,(H,23,26)
InChIKeyOBLKYGRJRUAPNI-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.11
Rot. Bonds6

About methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate

methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate (PubChem CID 91637627) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
PubChem CID91637627
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Namemethyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C22H21N3O7/c1-30-15-9-8-13-18(19(15)32-3)22(29)25-14-7-5-4-6-12(14)21(28)24(20(13)25)11-16(26)23-10-17(27)31-2/h4-9,20H,10-11H2,1-3H3,(H,23,26)
InChIKeyOBLKYGRJRUAPNI-UHFFFAOYSA-N
XLogP1.11
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate (CID 91637627) is methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate is COC(=O)CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12.
What is the InChIKey of methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate?
The InChIKey is OBLKYGRJRUAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-30-15-9-8-13-18(19(15)32-3)22(29)25-14-7-5-4-6-12(14)21(28)24(20(13)25)11-16(26)23-10-17(27)31-2/h4-9,20H,10-11H2,1-3H3,(H,23,26).
What are the key properties of methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate?
methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate has a molecular weight of 439.42 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate is sourced from PubChem (CID 91637627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).