(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C20H24N2O2 — CID 98072127

IUPAC(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOCCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)cc1
InChIInChI=1S/C20H24N2O2/c1-23-11-12-24-17-7-4-15(5-8-17)14-22-16-6-9-20(22)18-3-2-10-21-19(18)13-16/h2-5,7-8,10,16,20H,6,9,11-14H2,1H3/t16-,20-/m1/s1
InChIKeyWNDZPERPKXUNAX-OXQOHEQNSA-N
MW324.42 g/mol
LogP3.37
Rot. Bonds6

About (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 98072127) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID98072127
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOCCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)cc1
InChIInChI=1S/C20H24N2O2/c1-23-11-12-24-17-7-4-15(5-8-17)14-22-16-6-9-20(22)18-3-2-10-21-19(18)13-16/h2-5,7-8,10,16,20H,6,9,11-14H2,1H3/t16-,20-/m1/s1
InChIKeyWNDZPERPKXUNAX-OXQOHEQNSA-N
XLogP3.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-(2-pyridin-4-yl-ethyl)-pyridine
CID 10469925
3-(4-Methoxy-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480238
5-(3-Pyridyl)-3-(1-methyl-2-(s)-pyrrolidinylmethoxy)pyridine
CID 15480241
3-[5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-quinoline
CID 44372369
(6S,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(pyridin-2-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44441071
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)pyridine
CID 25180306
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
2-(4-Piperidinopropoxyphenyl)indolizine
CID 9923762
1-Ethyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9968975

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 98072127) is (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COCCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)cc1.
What is the InChIKey of (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is WNDZPERPKXUNAX-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-23-11-12-24-17-7-4-15(5-8-17)14-22-16-6-9-20(22)18-3-2-10-21-19(18)13-16/h2-5,7-8,10,16,20H,6,9,11-14H2,1H3/t16-,20-/m1/s1.
What are the key properties of (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 324.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[[4-(2-methoxyethoxy)phenyl]methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 98072127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).