(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C21H30N4O — CID 77086416

IUPAC(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCCCn3ccnc3)c1)C2
InChIInChI=1S/C21H30N4O/c1-23-13-19-6-7-20(16-23)25(15-19)14-18-4-2-5-21(12-18)26-11-3-9-24-10-8-22-17-24/h2,4-5,8,10,12,17,19-20H,3,6-7,9,11,13-16H2,1H3/t19-,20+/m0/s1
InChIKeyIXJAEHUIUJMRSV-VQTJNVASSA-N
MW354.50 g/mol
LogP2.88
Rot. Bonds7

About (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 77086416) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID77086416
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCCCn3ccnc3)c1)C2
InChIInChI=1S/C21H30N4O/c1-23-13-19-6-7-20(16-23)25(15-19)14-18-4-2-5-21(12-18)26-11-3-9-24-10-8-22-17-24/h2,4-5,8,10,12,17,19-20H,3,6-7,9,11,13-16H2,1H3/t19-,20+/m0/s1
InChIKeyIXJAEHUIUJMRSV-VQTJNVASSA-N
XLogP2.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 99940725
N-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494562
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671919
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
CID 138386062
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
(1R)-1-[3-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 63365749
(3R,4R)-1-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155917671
1-[4-(3-tert-butylphenoxy)butyl]imidazole
CID 2996393
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
(3aR,5R,6R,7aS)-2-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666144

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 77086416) is (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is CN1C[C@@H]2CC[C@H](C1)N(Cc1cccc(OCCCn3ccnc3)c1)C2.
What is the InChIKey of (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is IXJAEHUIUJMRSV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30N4O/c1-23-13-19-6-7-20(16-23)25(15-19)14-18-4-2-5-21(12-18)26-11-3-9-24-10-8-22-17-24/h2,4-5,8,10,12,17,19-20H,3,6-7,9,11,13-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 354.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 77086416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).