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

C23H27N5 — CID 70719751

IUPAC(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)cc1
InChIInChI=1S/C23H27N5/c1-2-6-19(7-3-1)23-20(12-25-26-23)15-28-14-18-9-10-22(28)17-27(13-18)16-21-8-4-5-11-24-21/h1-8,11-12,18,22H,9-10,13-17H2,(H,25,26)/t18-,22+/m0/s1
InChIKeyMMICPFMJGMRBSN-PGRDOPGGSA-N
MW373.50 g/mol
LogP3.57
Rot. Bonds5

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

(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70719751) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70719751
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC Name(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)cc1
InChIInChI=1S/C23H27N5/c1-2-6-19(7-3-1)23-20(12-25-26-23)15-28-14-18-9-10-22(28)17-27(13-18)16-21-8-4-5-11-24-21/h1-8,11-12,18,22H,9-10,13-17H2,(H,25,26)/t18-,22+/m0/s1
InChIKeyMMICPFMJGMRBSN-PGRDOPGGSA-N
XLogP3.57
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 72881085
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70780001
(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72852497
(3aS,6aR)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56753125
2-methyl-5-[[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3,4-oxadiazole
CID 72838979
4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
CID 155557256
(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
(1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72891861
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173
(1S,5R)-3-(3-methoxypropyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72921867
(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72884472
3-[(1S,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
CID 72895868

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 70719751) is (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2ccccn2)C3)cc1.
What is the InChIKey of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is MMICPFMJGMRBSN-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H27N5/c1-2-6-19(7-3-1)23-20(12-25-26-23)15-28-14-18-9-10-22(28)17-27(13-18)16-21-8-4-5-11-24-21/h1-8,11-12,18,22H,9-10,13-17H2,(H,25,26)/t18-,22+/m0/s1.
What are the key properties of (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 373.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70719751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).