(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H24N4O2 — CID 98060175

IUPAC(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O2/c1-22-10-9-20-17(22)19(25)11-15-7-8-16(12-19)23(15)18(24)21-13-14-5-3-2-4-6-14/h2-6,9-10,15-16,25H,7-8,11-13H2,1H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyXLHCSCQFNPGTFK-HOTGVXAUSA-N
MW340.43 g/mol
LogP2.14
Rot. Bonds3

About (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 98060175) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID98060175
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O2/c1-22-10-9-20-17(22)19(25)11-15-7-8-16(12-19)23(15)18(24)21-13-14-5-3-2-4-6-14/h2-6,9-10,15-16,25H,7-8,11-13H2,1H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyXLHCSCQFNPGTFK-HOTGVXAUSA-N
XLogP2.14
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
CID 98060353
(1S,5S)-N-cyclohexyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060172
(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669725
(2-fluorophenyl)-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98060014
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
CID 16669723
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone
CID 16669714
(3-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669726
N-(4-fluorophenyl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669795
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methylcyclohexyl)acetamide
CID 16669468
(3R)-N-benzyl-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carboxamide
CID 129478300
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 98060175) is (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is Cn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)NCc1ccccc1.
What is the InChIKey of (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is XLHCSCQFNPGTFK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-10-9-20-17(22)19(25)11-15-7-8-16(12-19)23(15)18(24)21-13-14-5-3-2-4-6-14/h2-6,9-10,15-16,25H,7-8,11-13H2,1H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 98060175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).