6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

C20H20ClN3O3 — CID 126753961

IUPAC6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CC(C1)N2C(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIInChI=1S/C20H20ClN3O3/c21-18-14-3-1-2-4-16(14)22-17-7-11(5-6-15(17)18)19(25)24-12-8-13(24)10-23(9-12)20(26)27/h5-7,12-13H,1-4,8-10H2,(H,26,27)
InChIKeyYYLNCKIDALPQQH-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.34
Rot. Bonds1

About 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid

6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 126753961) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID126753961
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CC(C1)N2C(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIInChI=1S/C20H20ClN3O3/c21-18-14-3-1-2-4-16(14)22-17-7-11(5-6-15(17)18)19(25)24-12-8-13(24)10-23(9-12)20(26)27/h5-7,12-13H,1-4,8-10H2,(H,26,27)
InChIKeyYYLNCKIDALPQQH-UHFFFAOYSA-N
XLogP3.34
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid (CID 126753961) is 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is O=C(O)N1CC2CC(C1)N2C(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3.
What is the InChIKey of 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is YYLNCKIDALPQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-18-14-3-1-2-4-16(14)22-17-7-11(5-6-15(17)18)19(25)24-12-8-13(24)10-23(9-12)20(26)27/h5-7,12-13H,1-4,8-10H2,(H,26,27).
What are the key properties of 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid?
6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 126753961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).