2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C17H22N4O2 — CID 131739487

IUPAC2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESCOc1ccc2ncc(=O)n3c2c1CC3CN1CCC(N)CC1
InChIInChI=1S/C17H22N4O2/c1-23-15-3-2-14-17-13(15)8-12(21(17)16(22)9-19-14)10-20-6-4-11(18)5-7-20/h2-3,9,11-12H,4-8,10,18H2,1H3
InChIKeyJABXNNSSWOFCIS-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.93
Rot. Bonds3

About 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 131739487) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID131739487
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESCOc1ccc2ncc(=O)n3c2c1CC3CN1CCC(N)CC1
InChIInChI=1S/C17H22N4O2/c1-23-15-3-2-14-17-13(15)8-12(21(17)16(22)9-19-14)10-20-6-4-11(18)5-7-20/h2-3,9,11-12H,4-8,10,18H2,1H3
InChIKeyJABXNNSSWOFCIS-UHFFFAOYSA-N
XLogP0.93
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 131739487) is 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is COc1ccc2ncc(=O)n3c2c1CC3CN1CCC(N)CC1.
What is the InChIKey of 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is JABXNNSSWOFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-15-3-2-14-17-13(15)8-12(21(17)16(22)9-19-14)10-20-6-4-11(18)5-7-20/h2-3,9,11-12H,4-8,10,18H2,1H3.
What are the key properties of 2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 314.39 g/mol, XLogP of 0.93, 3 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]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 131739487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).