4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

C22H20N2O3 — CID 3144399

IUPAC4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1NC(c1ccc(OCC#N)cc1)C1CC=CC21
InChIInChI=1S/C22H20N2O3/c1-13-16(22(25)26)9-10-19-17-3-2-4-18(17)21(24-20(13)19)14-5-7-15(8-6-14)27-12-11-23/h2-3,5-10,17-18,21,24H,4,12H2,1H3,(H,25,26)
InChIKeyNIVDEQFZMCZBLY-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.42
Rot. Bonds4

About 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid

4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (PubChem CID 3144399) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
PubChem CID3144399
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1NC(c1ccc(OCC#N)cc1)C1CC=CC21
InChIInChI=1S/C22H20N2O3/c1-13-16(22(25)26)9-10-19-17-3-2-4-18(17)21(24-20(13)19)14-5-7-15(8-6-14)27-12-11-23/h2-3,5-10,17-18,21,24H,4,12H2,1H3,(H,25,26)
InChIKeyNIVDEQFZMCZBLY-UHFFFAOYSA-N
XLogP4.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The IUPAC name of 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid (CID 3144399) is 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is Cc1c(C(=O)O)ccc2c1NC(c1ccc(OCC#N)cc1)C1CC=CC21.
What is the InChIKey of 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
The InChIKey is NIVDEQFZMCZBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-16(22(25)26)9-10-19-17-3-2-4-18(17)21(24-20(13)19)14-5-7-15(8-6-14)27-12-11-23/h2-3,5-10,17-18,21,24H,4,12H2,1H3,(H,25,26).
What are the key properties of 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid?
4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethoxy)phenyl]-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid is sourced from PubChem (CID 3144399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).