[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

C17H28ClN3O — CID 146042014

IUPAC[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(CO)C3)[nH]1
InChIInChI=1S/C17H28ClN3O/c1-3-5-6-15-19-13(16(18)20-15)10-21-12-7-8-14(21)17(4-2,9-12)11-22/h12,14,22H,3-11H2,1-2H3,(H,19,20)/t12-,14+,17-/m0/s1
InChIKeyUUONXRYXQMRSOT-QEORTHHSSA-N
MW325.88 g/mol
LogP3.53
Rot. Bonds7

About [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol

[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (PubChem CID 146042014) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
PubChem CID146042014
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
SMILESCCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(CO)C3)[nH]1
InChIInChI=1S/C17H28ClN3O/c1-3-5-6-15-19-13(16(18)20-15)10-21-12-7-8-14(21)17(4-2,9-12)11-22/h12,14,22H,3-11H2,1-2H3,(H,19,20)/t12-,14+,17-/m0/s1
InChIKeyUUONXRYXQMRSOT-QEORTHHSSA-N
XLogP3.53
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The IUPAC name of [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol (CID 146042014) is [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol.
What is the SMILES notation for [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The canonical SMILES for [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is CCCCc1nc(Cl)c(CN2[C@H]3CC[C@@H]2[C@](CC)(CO)C3)[nH]1.
What is the InChIKey of [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
The InChIKey is UUONXRYXQMRSOT-QEORTHHSSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-3-5-6-15-19-13(16(18)20-15)10-21-12-7-8-14(21)17(4-2,9-12)11-22/h12,14,22H,3-11H2,1-2H3,(H,19,20)/t12-,14+,17-/m0/s1.
What are the key properties of [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol?
[(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol has a molecular weight of 325.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-7-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol is sourced from PubChem (CID 146042014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).