11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one

C19H24N2O — CID 137413998

IUPAC11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one
SMILESCNCCCCC1NC2C3=CC=C(/C=C\C=C\C=C/3)C2C1=O
InChIInChI=1S/C19H24N2O/c1-20-13-7-6-10-16-19(22)17-14-8-4-2-3-5-9-15(12-11-14)18(17)21-16/h2-5,8-9,11-12,16-18,20-21H,6-7,10,13H2,1H3/b3-2+,4-2-,5-3+,8-4-,9-5-,14-8+,15-9+
InChIKeyPKKKSQBFSIFSNN-WIEOBDCHSA-N
MW296.41 g/mol
LogP2.45
Rot. Bonds5

About 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one

11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one (PubChem CID 137413998) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one.

Molecular Properties

Compound Name11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one
PubChem CID137413998
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one
SMILESCNCCCCC1NC2C3=CC=C(/C=C\C=C\C=C/3)C2C1=O
InChIInChI=1S/C19H24N2O/c1-20-13-7-6-10-16-19(22)17-14-8-4-2-3-5-9-15(12-11-14)18(17)21-16/h2-5,8-9,11-12,16-18,20-21H,6-7,10,13H2,1H3/b3-2+,4-2-,5-3+,8-4-,9-5-,14-8+,15-9+
InChIKeyPKKKSQBFSIFSNN-WIEOBDCHSA-N
XLogP2.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one?
The IUPAC name of 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one (CID 137413998) is 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one.
What is the SMILES notation for 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one?
The canonical SMILES for 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one is CNCCCCC1NC2C3=CC=C(/C=C\C=C\C=C/3)C2C1=O.
What is the InChIKey of 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one?
The InChIKey is PKKKSQBFSIFSNN-WIEOBDCHSA-N. The full InChI is InChI=1S/C19H24N2O/c1-20-13-7-6-10-16-19(22)17-14-8-4-2-3-5-9-15(12-11-14)18(17)21-16/h2-5,8-9,11-12,16-18,20-21H,6-7,10,13H2,1H3/b3-2+,4-2-,5-3+,8-4-,9-5-,14-8+,15-9+.
What are the key properties of 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one?
11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one has a molecular weight of 296.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(methylamino)butyl]-10-azatricyclo[6.5.2.09,13]pentadeca-1(14),2,4,6,8(15)-pentaen-12-one is sourced from PubChem (CID 137413998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).