1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H32N4O2 — CID 133115034

IUPAC1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1c(C)nn(C)c1C)C2
InChIInChI=1S/C19H32N4O2/c1-14-18(15(2)21(3)20-14)7-8-19(24)23-12-16-5-6-17(13-23)22(11-16)9-10-25-4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyYRTMMZGURIUZFH-IRXDYDNUSA-N
MW348.49 g/mol
LogP1.54
Rot. Bonds6

About 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 133115034) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID133115034
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1c(C)nn(C)c1C)C2
InChIInChI=1S/C19H32N4O2/c1-14-18(15(2)21(3)20-14)7-8-19(24)23-12-16-5-6-17(13-23)22(11-16)9-10-25-4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyYRTMMZGURIUZFH-IRXDYDNUSA-N
XLogP1.54
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 133115034) is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CCc1c(C)nn(C)c1C)C2.
What is the InChIKey of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is YRTMMZGURIUZFH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14-18(15(2)21(3)20-14)7-8-19(24)23-12-16-5-6-17(13-23)22(11-16)9-10-25-4/h16-17H,5-13H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 348.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 133115034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).