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

C18H28N4O — CID 133131911

IUPAC[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1
InChIInChI=1S/C18H28N4O/c1-13(2)22-8-7-17(19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)9-14-3-4-14/h7-8,13-16H,3-6,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRMFBAHZRWRYDPH-HOTGVXAUSA-N
MW316.45 g/mol
LogP2.41
Rot. Bonds4

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

[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 133131911) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
PubChem CID133131911
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1
InChIInChI=1S/C18H28N4O/c1-13(2)22-8-7-17(19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)9-14-3-4-14/h7-8,13-16H,3-6,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyRMFBAHZRWRYDPH-HOTGVXAUSA-N
XLogP2.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 70782281
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 133127344
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 133130479
(3-ethylsulfonylazetidin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 122154914
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
5-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyridin-2-one
CID 133131912
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-naphthalen-1-ylmethanone
CID 133109725
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70714039
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 70778454
(5-cyclohexyl-1H-pyrazol-4-yl)-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72853115
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-imidazo[1,2-a]pyridin-3-ylmethanone
CID 70739059

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone (CID 133131911) is [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1.
What is the InChIKey of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is RMFBAHZRWRYDPH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13(2)22-8-7-17(19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)9-14-3-4-14/h7-8,13-16H,3-6,9-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone?
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 133131911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).