(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C21H24N6O — CID 137339827

IUPAC(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESc1cnc(N2C[C@H]3COC[C@@H]2CN(Cc2ccc(-n4ccnc4)cc2)C3)cn1
InChIInChI=1S/C21H24N6O/c1-3-19(26-8-7-23-16-26)4-2-17(1)10-25-11-18-12-27(20(13-25)15-28-14-18)21-9-22-5-6-24-21/h1-9,16,18,20H,10-15H2/t18-,20-/m0/s1
InChIKeyXXRLVSZRQOFPQI-ICSRJNTNSA-N
MW376.46 g/mol
LogP2.00
Rot. Bonds4

About (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137339827) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137339827
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESc1cnc(N2C[C@H]3COC[C@@H]2CN(Cc2ccc(-n4ccnc4)cc2)C3)cn1
InChIInChI=1S/C21H24N6O/c1-3-19(26-8-7-23-16-26)4-2-17(1)10-25-11-18-12-27(20(13-25)15-28-14-18)21-9-22-5-6-24-21/h1-9,16,18,20H,10-15H2/t18-,20-/m0/s1
InChIKeyXXRLVSZRQOFPQI-ICSRJNTNSA-N
XLogP2.00
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137339827) is (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane is c1cnc(N2C[C@H]3COC[C@@H]2CN(Cc2ccc(-n4ccnc4)cc2)C3)cn1.
What is the InChIKey of (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is XXRLVSZRQOFPQI-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-19(26-8-7-23-16-26)4-2-17(1)10-25-11-18-12-27(20(13-25)15-28-14-18)21-9-22-5-6-24-21/h1-9,16,18,20H,10-15H2/t18-,20-/m0/s1.
What are the key properties of (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 376.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-[(4-imidazol-1-ylphenyl)methyl]-9-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137339827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).