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

IUPAC2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
SMILESCC[C@@]1(c2cccc(Oc3cc([C@]4(c5cncn5C)CCCN4)ccc3C#N)c2)CCCCCN(C)C1=O
InChIInChI=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
InChIKeyRQJBQJYENOGINU-CONSDPRKSA-N
MW511.67 g/mol
LogP5.39
Rot. Bonds6

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 Name2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
PubChem CID10118430
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazocan-3-yl]phenoxy]-4-[(2S)-2-(3-methylimidazol-4-yl)pyrrolidin-2-yl]benzonitrile
SMILESCC[C@@]1(c2cccc(Oc3cc([C@]4(c5cncn5C)CCCN4)ccc3C#N)c2)CCCCCN(C)C1=O
InChIInChI=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
InChIKeyRQJBQJYENOGINU-CONSDPRKSA-N
XLogP5.39
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).