2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile

C31H37N5O2 — CID 10118430

About 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile

2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile (PubChem CID 10118430) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
• PubChem CID: 10118430
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
• SMILES: CC[C@@]1(c2cccc(Oc3cc([C@]4(c5cncn5C)CCCN4)ccc3C#N)c2)CCCCCN(C)C1=O
• InChI: InChI=1S/C31H37N5O2/c1-4-30(14-6-5-7-17-35(2)29(30)37)24-10-8-11-26(18-24)38-27-19-25(13-12-23(27)20-32)31(15-9-16-34-31)28-21-33-22-36(28)3/h8,10-13,18-19,21-22,34H,4-7,9,14-17H2,1-3H3/t30-,31-/m0/s1
• InChIKey: RQJBQJYENOGINU-CONSDPRKSA-N
• XLogP: 5.39
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile?

The IUPAC name of 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile (CID 10118430) is 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile?

The canonical SMILES for 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile is CC[C@@]1(c2cccc(Oc3cc([C@]4(c5cncn5C)CCCN4)ccc3C#N)c2)CCCCCN(C)C1=O.

What is the InChIKey of 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile?

The InChIKey is RQJBQJYENOGINU-CONSDPRKSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-4-30(14-6-5-7-17-35(2)29(30)37)24-10-8-11-26(18-24)38-27-19-25(13-12-23(27)20-32)31(15-9-16-34-31)28-21-33-22-36(28)3/h8,10-13,18-19,21-22,34H,4-7,9,14-17H2,1-3H3/t30-,31-/m0/s1.

What are the key properties of 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile?

2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile has a molecular weight of 511.67 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 10118430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).