3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C16H20N4O — CID 68684957

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1
InChIInChI=1S/C16H20N4O/c17-12-4-7-19(8-5-12)9-11-10-20-15(21)2-1-14-16(20)13(11)3-6-18-14/h1-3,6,11-12H,4-5,7-10,17H2
InChIKeyYMWFPEDCLFNDMP-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.92
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 68684957) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID68684957
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1
InChIInChI=1S/C16H20N4O/c17-12-4-7-19(8-5-12)9-11-10-20-15(21)2-1-14-16(20)13(11)3-6-18-14/h1-3,6,11-12H,4-5,7-10,17H2
InChIKeyYMWFPEDCLFNDMP-UHFFFAOYSA-N
XLogP0.92
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 68684957) is 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is YMWFPEDCLFNDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-12-4-7-19(8-5-12)9-11-10-20-15(21)2-1-14-16(20)13(11)3-6-18-14/h1-3,6,11-12H,4-5,7-10,17H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 284.36 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 68684957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).