3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C15H19N5O2 — CID 58001768

IUPAC3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C15H19N5O2/c16-10-3-5-18(6-4-10)8-11-9-19-13(21)2-1-12-15(19)20(11)14(22)7-17-12/h1-2,7,10-11H,3-6,8-9,16H2
InChIKeyPJKGAYRITLVRLH-UHFFFAOYSA-N
MW301.35 g/mol
LogP-0.46
Rot. Bonds2

About 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 58001768) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID58001768
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESNC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1
InChIInChI=1S/C15H19N5O2/c16-10-3-5-18(6-4-10)8-11-9-19-13(21)2-1-12-15(19)20(11)14(22)7-17-12/h1-2,7,10-11H,3-6,8-9,16H2
InChIKeyPJKGAYRITLVRLH-UHFFFAOYSA-N
XLogP-0.46
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 58001768) is 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is NC1CCN(CC2Cn3c(=O)ccc4ncc(=O)n2c43)CC1.
What is the InChIKey of 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is PJKGAYRITLVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c16-10-3-5-18(6-4-10)8-11-9-19-13(21)2-1-12-15(19)20(11)14(22)7-17-12/h1-2,7,10-11H,3-6,8-9,16H2.
What are the key properties of 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 301.35 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminopiperidin-1-yl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 58001768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).