(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

C28H35N3O2 — CID 98064384

IUPAC(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)Oc1ccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C28H35N3O2/c1-21(2)33-26-13-11-23(12-14-26)17-30-19-24-9-6-10-25(20-30)28(24,32)27-29-15-16-31(27)18-22-7-4-3-5-8-22/h3-5,7-8,11-16,21,24-25,32H,6,9-10,17-20H2,1-2H3/t24-,25-/m1/s1
InChIKeyUJKQGGCNTMNITC-JWQCQUIFSA-N
MW445.61 g/mol
LogP4.84
Rot. Bonds7

About (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol

(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064384) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064384
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)Oc1ccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C28H35N3O2/c1-21(2)33-26-13-11-23(12-14-26)17-30-19-24-9-6-10-25(20-30)28(24,32)27-29-15-16-31(27)18-22-7-4-3-5-8-22/h3-5,7-8,11-16,21,24-25,32H,6,9-10,17-20H2,1-2H3/t24-,25-/m1/s1
InChIKeyUJKQGGCNTMNITC-JWQCQUIFSA-N
XLogP4.84
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064387
3-[[4-(2-methoxyethoxy)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 46956057
9-(1-methylimidazol-2-yl)-3-[(3-pyrimidin-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
CID 46967613
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-(1-methylimidazol-2-yl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216594
(1S,5S)-9-(1-methylimidazol-2-yl)-3-(quinoxalin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064363
[(1S,5S)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-(4-propan-2-yloxyphenyl)methanone
CID 98193938
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
1-benzyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43925293
(1R,5S)-3-[(4-methoxyphenyl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 92559130
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064384) is (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CC(C)Oc1ccc(CN2C[C@H]3CCC[C@H](C2)C3(O)c2nccn2Cc2ccccc2)cc1.
What is the InChIKey of (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is UJKQGGCNTMNITC-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)33-26-13-11-23(12-14-26)17-30-19-24-9-6-10-25(20-30)28(24,32)27-29-15-16-31(27)18-22-7-4-3-5-8-22/h3-5,7-8,11-16,21,24-25,32H,6,9-10,17-20H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 445.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-9-(1-benzylimidazol-2-yl)-3-[(4-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).