2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C17H22N4O2 — CID 76807631

IUPAC2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(N)CC1)C2
InChIInChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3
InChIKeyWBEXXNKCZLYZQD-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.45
Rot. Bonds2

About 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 76807631) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID76807631
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(N)CC1)C2
InChIInChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3
InChIKeyWBEXXNKCZLYZQD-UHFFFAOYSA-N
XLogP0.45
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 76807631) is 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is Cc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(N)CC1)C2.
What is the InChIKey of 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is WBEXXNKCZLYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3.
What are the key properties of 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 314.39 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 76807631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).