7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C23H34N4O5 — CID 54316128

IUPAC7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCOCCOCCNC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C23H34N4O5/c1-30-8-9-31-7-6-25-23(29)27-14-19-10-20(15-27)13-26(12-19)16-21(28)17-32-22-4-2-18(11-24)3-5-22/h2-5,19-21,28H,6-10,12-17H2,1H3,(H,25,29)
InChIKeySOHMWZHGDCPNFD-UHFFFAOYSA-N
MW446.55 g/mol
LogP0.92
Rot. Bonds11

About 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 54316128) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID54316128
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Name7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCOCCOCCNC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C23H34N4O5/c1-30-8-9-31-7-6-25-23(29)27-14-19-10-20(15-27)13-26(12-19)16-21(28)17-32-22-4-2-18(11-24)3-5-22/h2-5,19-21,28H,6-10,12-17H2,1H3,(H,25,29)
InChIKeySOHMWZHGDCPNFD-UHFFFAOYSA-N
XLogP0.92
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 57253685
[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate
CID 142659642
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
tert-butyl 18-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]-2-oxa-15,18-diazabicyclo[11.3.3]nonadecane-15-carboxylate
CID 69038729
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 54316128) is 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is COCCOCCNC(=O)N1CC2CC(CN(CC(O)COc3ccc(C#N)cc3)C2)C1.
What is the InChIKey of 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is SOHMWZHGDCPNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-30-8-9-31-7-6-25-23(29)27-14-19-10-20(15-27)13-26(12-19)16-21(28)17-32-22-4-2-18(11-24)3-5-22/h2-5,19-21,28H,6-10,12-17H2,1H3,(H,25,29).
What are the key properties of 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 0.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 54316128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).