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

C21H29N5O — CID 133119295

IUPAC1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C21H29N5O/c27-21(10-12-25-17-22-16-23-25)26-14-19-8-9-20(26)15-24(13-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,16-17,19-20H,4,7-15H2/t19-,20+/m1/s1
InChIKeyHOTICLMQLPMGAN-UXHICEINSA-N
MW367.50 g/mol
LogP2.22
Rot. Bonds7

About 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

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 (PubChem CID 133119295) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID133119295
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIInChI=1S/C21H29N5O/c27-21(10-12-25-17-22-16-23-25)26-14-19-8-9-20(26)15-24(13-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,16-17,19-20H,4,7-15H2/t19-,20+/m1/s1
InChIKeyHOTICLMQLPMGAN-UXHICEINSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133134564
N-[4-oxo-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butyl]acetamide
CID 72878379
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420
(1-aminocyclopropyl)-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133116130
1-[2-oxo-2-[3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]pyridin-2-one
CID 156604233
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133125072
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
3-[2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1,3-oxazolidin-2-one
CID 72852468
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCn1cncn1)N1C[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is HOTICLMQLPMGAN-UXHICEINSA-N. The full InChI is InChI=1S/C21H29N5O/c27-21(10-12-25-17-22-16-23-25)26-14-19-8-9-20(26)15-24(13-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,16-17,19-20H,4,7-15H2/t19-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).