(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C24H28N4 — CID 72881218

IUPAC(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccc(-n4cccn4)cc2)C3)cc1
InChIInChI=1S/C24H28N4/c1-2-5-20(6-3-1)15-26-16-22-9-12-24(19-26)27(18-22)17-21-7-10-23(11-8-21)28-14-4-13-25-28/h1-8,10-11,13-14,22,24H,9,12,15-19H2/t22-,24+/m0/s1
InChIKeyZINDPMRXFQKUEO-LADGPHEKSA-N
MW372.52 g/mol
LogP3.97
Rot. Bonds5

About (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72881218) has the molecular formula C24H28N4 and a molecular weight of 372.52 g/mol. Its IUPAC name is (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72881218
Molecular FormulaC24H28N4
Molecular Weight372.52 g/mol
Exact Mass372.23
IUPAC Name(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccc(-n4cccn4)cc2)C3)cc1
InChIInChI=1S/C24H28N4/c1-2-5-20(6-3-1)15-26-16-22-9-12-24(19-26)27(18-22)17-21-7-10-23(11-8-21)28-14-4-13-25-28/h1-8,10-11,13-14,22,24H,9,12,15-19H2/t22-,24+/m0/s1
InChIKeyZINDPMRXFQKUEO-LADGPHEKSA-N
XLogP3.97
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1R,5S)-6-[(4-imidazol-1-ylphenyl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133119322
2-[(2R)-1-benzyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 92764868
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 72881218) is (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is c1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccc(-n4cccn4)cc2)C3)cc1.
What is the InChIKey of (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is ZINDPMRXFQKUEO-LADGPHEKSA-N. The full InChI is InChI=1S/C24H28N4/c1-2-5-20(6-3-1)15-26-16-22-9-12-24(19-26)27(18-22)17-21-7-10-23(11-8-21)28-14-4-13-25-28/h1-8,10-11,13-14,22,24H,9,12,15-19H2/t22-,24+/m0/s1.
What are the key properties of (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 372.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72881218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).