1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile

C24H34N4O2 — CID 148634843

IUPAC1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
SMILESCCOc1ccc(N2CC3CN(C(=O)N4CCC(C#N)CC4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C24H34N4O2/c1-4-30-21-7-5-20(6-8-21)28-16-19-13-24(2,3)22(28)17-27(15-19)23(29)26-11-9-18(14-25)10-12-26/h5-8,18-19,22H,4,9-13,15-17H2,1-3H3
InChIKeyNIWDJRNWHCMWER-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.98
Rot. Bonds3

About 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile

1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 148634843) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
PubChem CID148634843
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
SMILESCCOc1ccc(N2CC3CN(C(=O)N4CCC(C#N)CC4)CC2C(C)(C)C3)cc1
InChIInChI=1S/C24H34N4O2/c1-4-30-21-7-5-20(6-8-21)28-16-19-13-24(2,3)22(28)17-27(15-19)23(29)26-11-9-18(14-25)10-12-26/h5-8,18-19,22H,4,9-13,15-17H2,1-3H3
InChIKeyNIWDJRNWHCMWER-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.98
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 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile (CID 148634843) is 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile is CCOc1ccc(N2CC3CN(C(=O)N4CCC(C#N)CC4)CC2C(C)(C)C3)cc1.
What is the InChIKey of 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is NIWDJRNWHCMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-4-30-21-7-5-20(6-8-21)28-16-19-13-24(2,3)22(28)17-27(15-19)23(29)26-11-9-18(14-25)10-12-26/h5-8,18-19,22H,4,9-13,15-17H2,1-3H3.
What are the key properties of 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile?
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 410.56 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 148634843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).