(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

C17H28N4 — CID 133116907

IUPAC(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCc1cncnc1N1C[C@H]2CC[C@@H](C1)N(CCC)C2
InChIInChI=1S/C17H28N4/c1-3-5-15-9-18-13-19-17(15)21-11-14-6-7-16(12-21)20(10-14)8-4-2/h9,13-14,16H,3-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyFTZXJQZNNLSZAQ-HOCLYGCPSA-N
MW288.44 g/mol
LogP2.74
Rot. Bonds5

About (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133116907) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133116907
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCc1cncnc1N1C[C@H]2CC[C@@H](C1)N(CCC)C2
InChIInChI=1S/C17H28N4/c1-3-5-15-9-18-13-19-17(15)21-11-14-6-7-16(12-21)20(10-14)8-4-2/h9,13-14,16H,3-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeyFTZXJQZNNLSZAQ-HOCLYGCPSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 133116907) is (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is CCCc1cncnc1N1C[C@H]2CC[C@@H](C1)N(CCC)C2.
What is the InChIKey of (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is FTZXJQZNNLSZAQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H28N4/c1-3-5-15-9-18-13-19-17(15)21-11-14-6-7-16(12-21)20(10-14)8-4-2/h9,13-14,16H,3-8,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 288.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133116907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).