(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C22H32N4O — CID 72907377

IUPAC(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1c(C)cc(C)cc1-n1cccn1)C2
InChIInChI=1S/C22H32N4O/c1-17-11-18(2)21(22(12-17)26-8-4-7-23-26)16-24-13-19-5-6-20(15-24)25(14-19)9-10-27-3/h4,7-8,11-12,19-20H,5-6,9-10,13-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyHVFHIAMDRLLCSR-VQTJNVASSA-N
MW368.53 g/mol
LogP3.03
Rot. Bonds6

About (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72907377) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72907377
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(Cc1c(C)cc(C)cc1-n1cccn1)C2
InChIInChI=1S/C22H32N4O/c1-17-11-18(2)21(22(12-17)26-8-4-7-23-26)16-24-13-19-5-6-20(15-24)25(14-19)9-10-27-3/h4,7-8,11-12,19-20H,5-6,9-10,13-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyHVFHIAMDRLLCSR-VQTJNVASSA-N
XLogP3.03
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 72907377) is (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@H]2CC[C@@H]1CN(Cc1c(C)cc(C)cc1-n1cccn1)C2.
What is the InChIKey of (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is HVFHIAMDRLLCSR-VQTJNVASSA-N. The full InChI is InChI=1S/C22H32N4O/c1-17-11-18(2)21(22(12-17)26-8-4-7-23-26)16-24-13-19-5-6-20(15-24)25(14-19)9-10-27-3/h4,7-8,11-12,19-20H,5-6,9-10,13-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 368.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72907377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).