(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C22H32N4 — CID 70740384

IUPAC(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1nc(C)c(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1C
InChIInChI=1S/C22H32N4/c1-4-26-18(3)22(17(2)23-26)16-24-12-20-10-11-21(15-24)25(14-20)13-19-8-6-5-7-9-19/h5-9,20-21H,4,10-16H2,1-3H3/t20-,21+/m0/s1
InChIKeyNMSVNXKHIZVALH-LEWJYISDSA-N
MW352.53 g/mol
LogP3.62
Rot. Bonds5

About (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70740384) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70740384
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1nc(C)c(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1C
InChIInChI=1S/C22H32N4/c1-4-26-18(3)22(17(2)23-26)16-24-12-20-10-11-21(15-24)25(14-20)13-19-8-6-5-7-9-19/h5-9,20-21H,4,10-16H2,1-3H3/t20-,21+/m0/s1
InChIKeyNMSVNXKHIZVALH-LEWJYISDSA-N
XLogP3.62
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 70740384) is (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CCn1nc(C)c(CN2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1C.
What is the InChIKey of (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is NMSVNXKHIZVALH-LEWJYISDSA-N. The full InChI is InChI=1S/C22H32N4/c1-4-26-18(3)22(17(2)23-26)16-24-12-20-10-11-21(15-24)25(14-20)13-19-8-6-5-7-9-19/h5-9,20-21H,4,10-16H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 352.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70740384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).