(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C20H28N4S — CID 133119832

IUPAC(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCSc1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)cc1
InChIInChI=1S/C20H28N4S/c1-15-20(22-14-21-15)13-23-9-17-3-6-18(12-23)24(11-17)10-16-4-7-19(25-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyNTLYREFSXUONKF-MSOLQXFVSA-N
MW356.54 g/mol
LogP3.54
Rot. Bonds5

About (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133119832) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133119832
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCSc1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)cc1
InChIInChI=1S/C20H28N4S/c1-15-20(22-14-21-15)13-23-9-17-3-6-18(12-23)24(11-17)10-16-4-7-19(25-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyNTLYREFSXUONKF-MSOLQXFVSA-N
XLogP3.54
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133119832) is (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CSc1ccc(CN2C[C@@H]3CC[C@H]2CN(Cc2nc[nH]c2C)C3)cc1.
What is the InChIKey of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is NTLYREFSXUONKF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4S/c1-15-20(22-14-21-15)13-23-9-17-3-6-18(12-23)24(11-17)10-16-4-7-19(25-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3,(H,21,22)/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 356.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133119832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).