6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C22H20N2O2 — CID 45280641

IUPAC6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1cccc2c1CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIInChI=1S/C22H20N2O2/c1-26-21-8-4-5-18-17(21)11-9-14-13-15(10-12-16(14)22(18)25)24-20-7-3-2-6-19(20)23/h2-8,10,12-13,24H,9,11,23H2,1H3
InChIKeyBYHKKYDYZBJRRB-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.35
Rot. Bonds3

About 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 45280641) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID45280641
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCOc1cccc2c1CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIInChI=1S/C22H20N2O2/c1-26-21-8-4-5-18-17(21)11-9-14-13-15(10-12-16(14)22(18)25)24-20-7-3-2-6-19(20)23/h2-8,10,12-13,24H,9,11,23H2,1H3
InChIKeyBYHKKYDYZBJRRB-UHFFFAOYSA-N
XLogP4.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 45280641) is 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is COc1cccc2c1CCc1cc(Nc3ccccc3N)ccc1C2=O.
What is the InChIKey of 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is BYHKKYDYZBJRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-26-21-8-4-5-18-17(21)11-9-14-13-15(10-12-16(14)22(18)25)24-20-7-3-2-6-19(20)23/h2-8,10,12-13,24H,9,11,23H2,1H3.
What are the key properties of 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 344.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoanilino)-12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 45280641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).