(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C23H27N5 — CID 133134963

About (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133134963) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

• Compound Name: (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• PubChem CID: 133134963
• Molecular Formula: C23H27N5
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.23
• IUPAC Name: (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• SMILES: c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2cccc(-n4cccn4)c2)C3)nc1
• InChI: InChI=1S/C23H27N5/c1-2-10-24-21(6-1)17-26-14-20-8-9-23(18-26)27(16-20)15-19-5-3-7-22(13-19)28-12-4-11-25-28/h1-7,10-13,20,23H,8-9,14-18H2/t20-,23+/m1/s1
• InChIKey: HKCMDWIBCIMBIY-OFNKIYASSA-N
• XLogP: 3.36
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The IUPAC name of (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133134963) is (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

What is the SMILES notation for (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The canonical SMILES for (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1ccc(CN2C[C@H]3CC[C@@H](C2)N(Cc2cccc(-n4cccn4)c2)C3)nc1.

What is the InChIKey of (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

The InChIKey is HKCMDWIBCIMBIY-OFNKIYASSA-N. The full InChI is InChI=1S/C23H27N5/c1-2-10-24-21(6-1)17-26-14-20-8-9-23(18-26)27(16-20)15-19-5-3-7-22(13-19)28-12-4-11-25-28/h1-7,10-13,20,23H,8-9,14-18H2/t20-,23+/m1/s1.

What are the key properties of (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?

(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 373.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133134963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).