[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C16H26N4O — CID 74242307

IUPAC[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)n(C)n1
InChIInChI=1S/C16H26N4O/c1-11(2)14-7-15(19(4)17-14)16(21)20-9-12-5-6-13(20)10-18(3)8-12/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyGQQSZBFPUFQVRO-QWHCGFSZSA-N
MW290.41 g/mol
LogP1.71
Rot. Bonds2

About [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 74242307) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID74242307
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)n(C)n1
InChIInChI=1S/C16H26N4O/c1-11(2)14-7-15(19(4)17-14)16(21)20-9-12-5-6-13(20)10-18(3)8-12/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1
InChIKeyGQQSZBFPUFQVRO-QWHCGFSZSA-N
XLogP1.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 74242307) is [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is CC(C)c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)n(C)n1.
What is the InChIKey of [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is GQQSZBFPUFQVRO-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11(2)14-7-15(19(4)17-14)16(21)20-9-12-5-6-13(20)10-18(3)8-12/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 74242307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).