3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

C23H27N5O — CID 133138254

IUPAC3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C23H27N5O/c29-23(12-13-28-22-9-5-4-8-21(22)24-25-28)27-16-19-10-11-20(17-27)26(15-19)14-18-6-2-1-3-7-18/h1-9,19-20H,10-17H2/t19-,20-/m0/s1
InChIKeyZBSADDWHJLNBET-PMACEKPBSA-N
MW389.50 g/mol
LogP2.94
Rot. Bonds5

About 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (PubChem CID 133138254) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
PubChem CID133138254
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
SMILESO=C(CCn1nnc2ccccc21)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C23H27N5O/c29-23(12-13-28-22-9-5-4-8-21(22)24-25-28)27-16-19-10-11-20(17-27)26(15-19)14-18-6-2-1-3-7-18/h1-9,19-20H,10-17H2/t19-,20-/m0/s1
InChIKeyZBSADDWHJLNBET-PMACEKPBSA-N
XLogP2.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 70764057
1-(6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-3-(5-methylpyrazol-1-yl)propan-1-one
CID 78084691
1-[3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]piperidin-2-one
CID 70726782
1-[4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutyl]pyrrolidin-2-one
CID 72867451
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72919928
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 133124667
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-morpholin-4-ylethanone
CID 72897982
4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
3-[2-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 133111541

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one (CID 133138254) is 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is O=C(CCn1nnc2ccccc21)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
The InChIKey is ZBSADDWHJLNBET-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27N5O/c29-23(12-13-28-22-9-5-4-8-21(22)24-25-28)27-16-19-10-11-20(17-27)26(15-19)14-18-6-2-1-3-7-18/h1-9,19-20H,10-17H2/t19-,20-/m0/s1.
What are the key properties of 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one has a molecular weight of 389.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one is sourced from PubChem (CID 133138254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).