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

C16H26N6O — CID 133138453

IUPAC1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C16H26N6O/c1-12-17-18-19-22(12)7-6-16(23)21-10-14-4-5-15(11-21)20(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyKXVCJKKIUTXSAE-GJZGRUSLSA-N
MW318.43 g/mol
LogP0.70
Rot. Bonds5

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

1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 133138453) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
PubChem CID133138453
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
SMILESCc1nnnn1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C16H26N6O/c1-12-17-18-19-22(12)7-6-16(23)21-10-14-4-5-15(11-21)20(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyKXVCJKKIUTXSAE-GJZGRUSLSA-N
XLogP0.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 72868220
3-(5-methyltetrazol-1-yl)-1-piperazin-1-ylpropan-1-one
CID 82509687
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133118101
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
CID 133127344
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 133130479
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
3-(benzotriazol-1-yl)-1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 133138254
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 72856646
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 133131911
1-[6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-thiophen-2-ylethanone
CID 156604231
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133137943

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (CID 133138453) is 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2.
What is the InChIKey of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
The InChIKey is KXVCJKKIUTXSAE-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26N6O/c1-12-17-18-19-22(12)7-6-16(23)21-10-14-4-5-15(11-21)20(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one?
1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 318.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 133138453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).