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

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 Name: 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
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
• SMILES: N#Cc1ccc(CCC(=O)NCCN2CC3CN(CCc4ccc(C#N)cc4)CC(C2)O3)cc1
• InChI: 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)
• InChIKey: SIOHMKPNFGLKKE-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 92.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).