(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C23H32N4O — CID 72850863

IUPAC(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCn1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(CCCc2ccccc2)C3)cc1C
InChIInChI=1S/C23H32N4O/c1-3-27-18(2)14-22(24-27)23(28)26-16-20-11-12-21(26)17-25(15-20)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,14,20-21H,3,7,10-13,15-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyMFTIWGPYYHINAW-LEWJYISDSA-N
MW380.54 g/mol
LogP3.38
Rot. Bonds6

About (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72850863) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72850863
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCn1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(CCCc2ccccc2)C3)cc1C
InChIInChI=1S/C23H32N4O/c1-3-27-18(2)14-22(24-27)23(28)26-16-20-11-12-21(26)17-25(15-20)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,14,20-21H,3,7,10-13,15-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyMFTIWGPYYHINAW-LEWJYISDSA-N
XLogP3.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72843337
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854618
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72859131
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133125072
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133116130
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133119295
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133136094

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72850863) is (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CCn1nc(C(=O)N2C[C@H]3CC[C@@H]2CN(CCCc2ccccc2)C3)cc1C.
What is the InChIKey of (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is MFTIWGPYYHINAW-LEWJYISDSA-N. The full InChI is InChI=1S/C23H32N4O/c1-3-27-18(2)14-22(24-27)23(28)26-16-20-11-12-21(26)17-25(15-20)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,14,20-21H,3,7,10-13,15-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 380.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72850863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).