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

C28H35N3O2 — CID 98064387

IUPAC(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)Oc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-21(2)33-26-13-6-10-23(16-26)17-30-19-24-11-7-12-25(20-30)28(24,32)27-29-14-15-31(27)18-22-8-4-3-5-9-22/h3-6,8-10,13-16,21,24-25,32H,7,11-12,17-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyHHFQIPUQEODAPK-DQEYMECFSA-N
MW445.61 g/mol
LogP4.84
Rot. Bonds7

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

(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064387) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064387
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)Oc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-21(2)33-26-13-6-10-23(16-26)17-30-19-24-11-7-12-25(20-30)28(24,32)27-29-14-15-31(27)18-22-8-4-3-5-9-22/h3-6,8-10,13-16,21,24-25,32H,7,11-12,17-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyHHFQIPUQEODAPK-DQEYMECFSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064387) is (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is CC(C)Oc1cccc(CN2C[C@@H]3CCC[C@@H](C2)C3(O)c2nccn2Cc2ccccc2)c1.
What is the InChIKey of (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is HHFQIPUQEODAPK-DQEYMECFSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)33-26-13-6-10-23(16-26)17-30-19-24-11-7-12-25(20-30)28(24,32)27-29-14-15-31(27)18-22-8-4-3-5-9-22/h3-6,8-10,13-16,21,24-25,32H,7,11-12,17-20H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-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 (1S,5S)-9-(1-benzylimidazol-2-yl)-3-[(3-propan-2-yloxyphenyl)methyl]-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).