(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane

C20H30N2O2 — CID 91940118

IUPAC(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC=Cc1ccc(OC)cc1)C2
InChIInChI=1S/C20H30N2O2/c1-23-13-12-22-15-18-5-8-19(22)16-21(14-18)11-3-4-17-6-9-20(24-2)10-7-17/h3-4,6-7,9-10,18-19H,5,8,11-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyCYWGGUXCIUANKR-RBUKOAKNSA-N
MW330.47 g/mol
LogP2.75
Rot. Bonds7

About (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 91940118) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID91940118
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@H]2CC[C@@H]1CN(CC=Cc1ccc(OC)cc1)C2
InChIInChI=1S/C20H30N2O2/c1-23-13-12-22-15-18-5-8-19(22)16-21(14-18)11-3-4-17-6-9-20(24-2)10-7-17/h3-4,6-7,9-10,18-19H,5,8,11-16H2,1-2H3/t18-,19+/m0/s1
InChIKeyCYWGGUXCIUANKR-RBUKOAKNSA-N
XLogP2.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane (CID 91940118) is (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@H]2CC[C@@H]1CN(CC=Cc1ccc(OC)cc1)C2.
What is the InChIKey of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is CYWGGUXCIUANKR-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-23-13-12-22-15-18-5-8-19(22)16-21(14-18)11-3-4-17-6-9-20(24-2)10-7-17/h3-4,6-7,9-10,18-19H,5,8,11-16H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 330.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(2-methoxyethyl)-3-[3-(4-methoxyphenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 91940118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).