8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C19H24ClN3O3 — CID 46966275

IUPAC8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2C3CCC2CC(O)(c2nccn2C)C3)c(Cl)cc1O
InChIInChI=1S/C19H24ClN3O3/c1-22-6-5-21-18(22)19(25)9-13-3-4-14(10-19)23(13)11-12-7-17(26-2)16(24)8-15(12)20/h5-8,13-14,24-25H,3-4,9-11H2,1-2H3
InChIKeyBYXFKNDXERTLFW-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.80
Rot. Bonds4

About 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46966275) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46966275
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2C3CCC2CC(O)(c2nccn2C)C3)c(Cl)cc1O
InChIInChI=1S/C19H24ClN3O3/c1-22-6-5-21-18(22)19(25)9-13-3-4-14(10-19)23(13)11-12-7-17(26-2)16(24)8-15(12)20/h5-8,13-14,24-25H,3-4,9-11H2,1-2H3
InChIKeyBYXFKNDXERTLFW-UHFFFAOYSA-N
XLogP2.80
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46966275) is 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(CN2C3CCC2CC(O)(c2nccn2C)C3)c(Cl)cc1O.
What is the InChIKey of 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is BYXFKNDXERTLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-22-6-5-21-18(22)19(25)9-13-3-4-14(10-19)23(13)11-12-7-17(26-2)16(24)8-15(12)20/h5-8,13-14,24-25H,3-4,9-11H2,1-2H3.
What are the key properties of 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 377.87 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).