4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile

C21H29N3O2 — CID 155220650

IUPAC4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)CCC#N)C[C@@H]2C(C)C3C)cc1
InChIInChI=1S/C21H29N3O2/c1-4-26-19-9-7-18(8-10-19)24-13-17-12-23(21(25)6-5-11-22)14-20(24)16(3)15(17)2/h7-10,15-17,20H,4-6,12-14H2,1-3H3/t15?,16?,17-,20-/m1/s1
InChIKeyGXHJMCWKTQXWMH-AEBIURJHSA-N
MW355.48 g/mol
LogP3.31
Rot. Bonds5

About 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile

4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile (PubChem CID 155220650) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile
PubChem CID155220650
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile
SMILESCCOc1ccc(N2C[C@H]3CN(C(=O)CCC#N)C[C@@H]2C(C)C3C)cc1
InChIInChI=1S/C21H29N3O2/c1-4-26-19-9-7-18(8-10-19)24-13-17-12-23(21(25)6-5-11-22)14-20(24)16(3)15(17)2/h7-10,15-17,20H,4-6,12-14H2,1-3H3/t15?,16?,17-,20-/m1/s1
InChIKeyGXHJMCWKTQXWMH-AEBIURJHSA-N
XLogP3.31
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile?
The IUPAC name of 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile (CID 155220650) is 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile?
The canonical SMILES for 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile is CCOc1ccc(N2C[C@H]3CN(C(=O)CCC#N)C[C@@H]2C(C)C3C)cc1.
What is the InChIKey of 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile?
The InChIKey is GXHJMCWKTQXWMH-AEBIURJHSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-26-19-9-7-18(8-10-19)24-13-17-12-23(21(25)6-5-11-22)14-20(24)16(3)15(17)2/h7-10,15-17,20H,4-6,12-14H2,1-3H3/t15?,16?,17-,20-/m1/s1.
What are the key properties of 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile?
4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile has a molecular weight of 355.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-6-(4-ethoxyphenyl)-8,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxobutanenitrile is sourced from PubChem (CID 155220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).