(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C20H32N6 — CID 133116764

IUPAC(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CC(C)C)n[nH]1)C2
InChIInChI=1S/C20H32N6/c1-14(2)6-17-7-18(24-23-17)10-26-9-16-4-5-19(26)11-25(8-16)12-20-15(3)21-13-22-20/h7,13-14,16,19H,4-6,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16-,19+/m1/s1
InChIKeyVMLORFRTFVYYDO-APWZRJJASA-N
MW356.52 g/mol
LogP2.74
Rot. Bonds6

About (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133116764) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133116764
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CC(C)C)n[nH]1)C2
InChIInChI=1S/C20H32N6/c1-14(2)6-17-7-18(24-23-17)10-26-9-16-4-5-19(26)11-25(8-16)12-20-15(3)21-13-22-20/h7,13-14,16,19H,4-6,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16-,19+/m1/s1
InChIKeyVMLORFRTFVYYDO-APWZRJJASA-N
XLogP2.74
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133116764) is (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1[nH]cnc1CN1C[C@H]2CC[C@@H](C1)N(Cc1cc(CC(C)C)n[nH]1)C2.
What is the InChIKey of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is VMLORFRTFVYYDO-APWZRJJASA-N. The full InChI is InChI=1S/C20H32N6/c1-14(2)6-17-7-18(24-23-17)10-26-9-16-4-5-19(26)11-25(8-16)12-20-15(3)21-13-22-20/h7,13-14,16,19H,4-6,8-12H2,1-3H3,(H,21,22)(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 356.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133116764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).