3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide

C27H31N5O2 — CID 69401630

IUPAC3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCCN2CC3CN(CCc4ccc(C#N)cc4)CC(C2)O3)cc1
InChIInChI=1S/C27H31N5O2/c28-15-23-5-1-21(2-6-23)9-10-27(33)30-12-14-32-19-25-17-31(18-26(20-32)34-25)13-11-22-3-7-24(16-29)8-4-22/h1-8,25-26H,9-14,17-20H2,(H,30,33)
InChIKeySIOHMKPNFGLKKE-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.11
Rot. Bonds9

About 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide

3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide (PubChem CID 69401630) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
PubChem CID69401630
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCCN2CC3CN(CCc4ccc(C#N)cc4)CC(C2)O3)cc1
InChIInChI=1S/C27H31N5O2/c28-15-23-5-1-21(2-6-23)9-10-27(33)30-12-14-32-19-25-17-31(18-26(20-32)34-25)13-11-22-3-7-24(16-29)8-4-22/h1-8,25-26H,9-14,17-20H2,(H,30,33)
InChIKeySIOHMKPNFGLKKE-UHFFFAOYSA-N
XLogP2.11
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide (CID 69401630) is 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide is N#Cc1ccc(CCC(=O)NCCN2CC3CN(CCc4ccc(C#N)cc4)CC(C2)O3)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide?
The InChIKey is SIOHMKPNFGLKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c28-15-23-5-1-21(2-6-23)9-10-27(33)30-12-14-32-19-25-17-31(18-26(20-32)34-25)13-11-22-3-7-24(16-29)8-4-22/h1-8,25-26H,9-14,17-20H2,(H,30,33).
What are the key properties of 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide?
3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide has a molecular weight of 457.58 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide is sourced from PubChem (CID 69401630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).