(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H26N4O2 — CID 70753048

IUPAC(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2nc[nH]c2C)C3)c(O)c1
InChIInChI=1S/C20H26N4O2/c1-13-3-6-17(19(25)7-13)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-14(2)21-12-22-18/h3,6-7,12,15-16,25H,4-5,8-11H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyNMYRCPWAWCCRHQ-JKSUJKDBSA-N
MW354.45 g/mol
LogP2.47
Rot. Bonds3

About (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70753048) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70753048
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2nc[nH]c2C)C3)c(O)c1
InChIInChI=1S/C20H26N4O2/c1-13-3-6-17(19(25)7-13)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-14(2)21-12-22-18/h3,6-7,12,15-16,25H,4-5,8-11H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyNMYRCPWAWCCRHQ-JKSUJKDBSA-N
XLogP2.47
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72896556
2H-benzotriazol-5-yl-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70747511
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72854618
[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-quinolin-6-ylmethanone
CID 133125355
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133130303
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 70724050
4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72864928
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
1-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 72912470
2-methyl-5-[2-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 133117869
1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72867908
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 155551958

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70753048) is (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2nc[nH]c2C)C3)c(O)c1.
What is the InChIKey of (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is NMYRCPWAWCCRHQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13-3-6-17(19(25)7-13)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-14(2)21-12-22-18/h3,6-7,12,15-16,25H,4-5,8-11H2,1-2H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70753048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).