12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one

C15H16N2O — CID 54460169

IUPAC12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one
SMILESCCCCc1c2cc(N)c3cccc([nH]c2=O)c13
InChIInChI=1S/C15H16N2O/c1-2-3-5-9-11-8-12(16)10-6-4-7-13(14(9)10)17-15(11)18/h4,6-8H,2-3,5,16H2,1H3,(H,17,18)
InChIKeyXBBPOIJRGZXPTF-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.04
Rot. Bonds3

About 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one

12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one (PubChem CID 54460169) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one.

Molecular Properties

Compound Name12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one
PubChem CID54460169
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one
SMILESCCCCc1c2cc(N)c3cccc([nH]c2=O)c13
InChIInChI=1S/C15H16N2O/c1-2-3-5-9-11-8-12(16)10-6-4-7-13(14(9)10)17-15(11)18/h4,6-8H,2-3,5,16H2,1H3,(H,17,18)
InChIKeyXBBPOIJRGZXPTF-UHFFFAOYSA-N
XLogP3.04
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-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

Related Compounds

2-amino-3-butyl-1H-quinolin-4-one
CID 46708036
3-heptyl-4-methyl-1H-quinolin-2-one
CID 70126082
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
3,22-dimethyl-8,17-diazatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene-9,16-dione
CID 22971523
3-butyl-4-oxo-1H-quinoline-2-carbaldehyde
CID 174731856
6-amino-4-methyl-3-propyl-1H-quinolin-2-one
CID 118872268
2-decylbenzene-1,3-diamine
CID 141061522
5-hydroxy-3-propyl-1H-quinolin-2-one
CID 101272468
9,10-dibutylanthracene
CID 605822
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
2-benzyl-3-butyl-1H-quinolin-4-one
CID 131850780
3-butyl-7-fluoro-4-hydroxy-1H-quinolin-2-one
CID 54705971

Frequently Asked Questions

What is the IUPAC name of 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one?
The IUPAC name of 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one (CID 54460169) is 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one.
What is the SMILES notation for 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one?
The canonical SMILES for 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one is CCCCc1c2cc(N)c3cccc([nH]c2=O)c13.
What is the InChIKey of 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one?
The InChIKey is XBBPOIJRGZXPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-3-5-9-11-8-12(16)10-6-4-7-13(14(9)10)17-15(11)18/h4,6-8H,2-3,5,16H2,1H3,(H,17,18).
What are the key properties of 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one?
12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one has a molecular weight of 240.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-10-butyl-3-azatricyclo[6.2.2.04,9]dodeca-1(11),4,6,8(12),9-pentaen-2-one is sourced from PubChem (CID 54460169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).