3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C19H30N4O2 — CID 70748613

IUPAC3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H30N4O2/c1-15-4-8-20-23(15)9-5-19(24)22-13-16-2-3-18(22)14-21(12-16)17-6-10-25-11-7-17/h4,8,16-18H,2-3,5-7,9-14H2,1H3/t16-,18+/m0/s1
InChIKeyCUPSIEUMPWVQRU-FUHWJXTLSA-N
MW346.48 g/mol
LogP1.68
Rot. Bonds4

About 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 70748613) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID70748613
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H30N4O2/c1-15-4-8-20-23(15)9-5-19(24)22-13-16-2-3-18(22)14-21(12-16)17-6-10-25-11-7-17/h4,8,16-18H,2-3,5-7,9-14H2,1H3/t16-,18+/m0/s1
InChIKeyCUPSIEUMPWVQRU-FUHWJXTLSA-N
XLogP1.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 70748613) is 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is Cc1ccnn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is CUPSIEUMPWVQRU-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-4-8-20-23(15)9-5-19(24)22-13-16-2-3-18(22)14-21(12-16)17-6-10-25-11-7-17/h4,8,16-18H,2-3,5-7,9-14H2,1H3/t16-,18+/m0/s1.
What are the key properties of 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 346.48 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 70748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).