9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid

C18H17NO6 — CID 142415746

IUPAC9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C1(COC1)C2
InChIInChI=1S/C18H17NO6/c1-23-15-3-10-6-18(8-25-9-18)19-7-12(17(21)22)14(20)5-13(19)11(10)4-16(15)24-2/h3-5,7H,6,8-9H2,1-2H3,(H,21,22)
InChIKeyZIKPFMXCYTXYRE-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.51
Rot. Bonds3

About 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid

9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid (PubChem CID 142415746) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid.

Molecular Properties

Compound Name9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
PubChem CID142415746
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C1(COC1)C2
InChIInChI=1S/C18H17NO6/c1-23-15-3-10-6-18(8-25-9-18)19-7-12(17(21)22)14(20)5-13(19)11(10)4-16(15)24-2/h3-5,7H,6,8-9H2,1-2H3,(H,21,22)
InChIKeyZIKPFMXCYTXYRE-UHFFFAOYSA-N
XLogP1.51
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid?
The IUPAC name of 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid (CID 142415746) is 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid.
What is the SMILES notation for 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid?
The canonical SMILES for 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid is COc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C1(COC1)C2.
What is the InChIKey of 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid?
The InChIKey is ZIKPFMXCYTXYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-23-15-3-10-6-18(8-25-9-18)19-7-12(17(21)22)14(20)5-13(19)11(10)4-16(15)24-2/h3-5,7H,6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid?
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid is sourced from PubChem (CID 142415746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).