1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H32N6O2 — CID 143174590

About 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 143174590) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 143174590
• Molecular Formula: C22H32N6O2
• Molecular Weight: 412.54 g/mol
• Exact Mass: 412.26
• IUPAC Name: 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: N#CC1CCCN1C(=O)CNC12CCCC(NCC(=O)N3CCC[C@H]3C#N)(CC1)C2
• InChI: InChI=1S/C22H32N6O2/c23-12-17-4-1-10-27(17)19(29)14-25-21-6-3-7-22(16-21,9-8-21)26-15-20(30)28-11-2-5-18(28)13-24/h17-18,25-26H,1-11,14-16H2/t17-,18?,21?,22?/m0/s1
• InChIKey: JFGVCLXYHINHOO-JCNCLCQRSA-N
• XLogP: 1.04
• TPSA: 112.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 143174590) is 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNC12CCCC(NCC(=O)N3CCC[C@H]3C#N)(CC1)C2.

What is the InChIKey of 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is JFGVCLXYHINHOO-JCNCLCQRSA-N. The full InChI is InChI=1S/C22H32N6O2/c23-12-17-4-1-10-27(17)19(29)14-25-21-6-3-7-22(16-21,9-8-21)26-15-20(30)28-11-2-5-18(28)13-24/h17-18,25-26H,1-11,14-16H2/t17-,18?,21?,22?/m0/s1.

What are the key properties of 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile?

1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 412.54 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[3.2.1]octanyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 143174590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).