(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C19H27N3OS — CID 98137260

IUPAC(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCc1ccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)s1
InChIInChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyCYZKXPXHBSPDMM-HUUCEWRRSA-N
MW345.51 g/mol
LogP3.45
Rot. Bonds5

About (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137260) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137260
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCc1ccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)s1
InChIInChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyCYZKXPXHBSPDMM-HUUCEWRRSA-N
XLogP3.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423
(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137373
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673729
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51495444
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110234866
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
CID 98060353
8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966275
N-(4-fluorophenyl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669795
(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060175

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137260) is (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCc1ccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)s1.
What is the InChIKey of (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CYZKXPXHBSPDMM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 345.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).