3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile

C25H31N3O2 — CID 143153568

About 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile

3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 143153568) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 143153568
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile
• SMILES: CC1C=C(C#N)C=C(COc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)C1
• InChI: InChI=1S/C25H31N3O2/c1-19-13-20(16-26)15-21(14-19)18-30-24-8-6-22(7-9-24)25(29)28-12-4-5-23(28)17-27-10-2-3-11-27/h6-9,13,15,19,23H,2-5,10-12,14,17-18H2,1H3/t19?,23-/m0/s1
• InChIKey: JLMIODJVULQZHY-BVHINDKJSA-N
• XLogP: 4.18
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile (CID 143153568) is 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile is CC1C=C(C#N)C=C(COc2ccc(C(=O)N3CCC[C@H]3CN3CCCC3)cc2)C1.

What is the InChIKey of 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is JLMIODJVULQZHY-BVHINDKJSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-13-20(16-26)15-21(14-19)18-30-24-8-6-22(7-9-24)25(29)28-12-4-5-23(28)17-27-10-2-3-11-27/h6-9,13,15,19,23H,2-5,10-12,14,17-18H2,1H3/t19?,23-/m0/s1.

What are the key properties of 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile?

3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 405.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]methyl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 143153568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).