4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one

C21H30N4O3 — CID 133134424

About 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one

4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 133134424) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one
• PubChem CID: 133134424
• Molecular Formula: C21H30N4O3
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one
• SMILES: COc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C(=O)CN2CCNC(=O)C2)C3)cc1
• InChI: InChI=1S/C21H30N4O3/c1-28-19-6-3-16(4-7-19)10-24-11-17-2-5-18(13-24)25(12-17)21(27)15-23-9-8-22-20(26)14-23/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: DRGOJXFUAHOPNI-MSOLQXFVSA-N
• XLogP: 0.55
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one?

The IUPAC name of 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one (CID 133134424) is 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one.

What is the SMILES notation for 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one?

The canonical SMILES for 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one is COc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C(=O)CN2CCNC(=O)C2)C3)cc1.

What is the InChIKey of 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one?

The InChIKey is DRGOJXFUAHOPNI-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-19-6-3-16(4-7-19)10-24-11-17-2-5-18(13-24)25(12-17)21(27)15-23-9-8-22-20(26)14-23/h3-4,6-7,17-18H,2,5,8-15H2,1H3,(H,22,26)/t17-,18+/m1/s1.

What are the key properties of 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one?

4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 386.50 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 133134424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).