10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one

C19H27N3O — CID 18801752

IUPAC10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one
SMILESO=C1C(CNCCN2CCCCC2)=CC2=CC=CC3CCN1C23
InChIInChI=1S/C19H27N3O/c23-19-17(14-20-8-12-21-9-2-1-3-10-21)13-16-6-4-5-15-7-11-22(19)18(15)16/h4-6,13,15,18,20H,1-3,7-12,14H2
InChIKeyFWYQOOSWZOUVNJ-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.72
Rot. Bonds5

About 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one

10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one (PubChem CID 18801752) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one.

Molecular Properties

Compound Name10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one
PubChem CID18801752
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one
SMILESO=C1C(CNCCN2CCCCC2)=CC2=CC=CC3CCN1C23
InChIInChI=1S/C19H27N3O/c23-19-17(14-20-8-12-21-9-2-1-3-10-21)13-16-6-4-5-15-7-11-22(19)18(15)16/h4-6,13,15,18,20H,1-3,7-12,14H2
InChIKeyFWYQOOSWZOUVNJ-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
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 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one?
The IUPAC name of 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one (CID 18801752) is 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one.
What is the SMILES notation for 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one?
The canonical SMILES for 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one is O=C1C(CNCCN2CCCCC2)=CC2=CC=CC3CCN1C23.
What is the InChIKey of 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one?
The InChIKey is FWYQOOSWZOUVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c23-19-17(14-20-8-12-21-9-2-1-3-10-21)13-16-6-4-5-15-7-11-22(19)18(15)16/h4-6,13,15,18,20H,1-3,7-12,14H2.
What are the key properties of 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one?
10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one has a molecular weight of 313.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2-piperidin-1-ylethylamino)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-5,7,9-trien-11-one is sourced from PubChem (CID 18801752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).