2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid

C19H16N2O6 — CID 91636968

IUPAC2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)O)C21
InChIInChI=1S/C19H16N2O6/c1-26-13-8-7-11-15(16(13)27-2)19(25)21-12-6-4-3-5-10(12)18(24)20(17(11)21)9-14(22)23/h3-8,17H,9H2,1-2H3,(H,22,23)
InChIKeyAGXGSNYQLWDOEM-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.90
Rot. Bonds4

About 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid (PubChem CID 91636968) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
PubChem CID91636968
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)O)C21
InChIInChI=1S/C19H16N2O6/c1-26-13-8-7-11-15(16(13)27-2)19(25)21-12-6-4-3-5-10(12)18(24)20(17(11)21)9-14(22)23/h3-8,17H,9H2,1-2H3,(H,22,23)
InChIKeyAGXGSNYQLWDOEM-UHFFFAOYSA-N
XLogP1.90
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid?
The IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid (CID 91636968) is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid.
What is the SMILES notation for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid?
The canonical SMILES for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)O)C21.
What is the InChIKey of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid?
The InChIKey is AGXGSNYQLWDOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-26-13-8-7-11-15(16(13)27-2)19(25)21-12-6-4-3-5-10(12)18(24)20(17(11)21)9-14(22)23/h3-8,17H,9H2,1-2H3,(H,22,23).
What are the key properties of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid?
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid has a molecular weight of 368.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid is sourced from PubChem (CID 91636968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).