2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile

C20H23N3O2 — CID 809870

IUPAC2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H23N3O2/c1-13-5-6-18(14(2)9-13)23-8-7-17(10-21)19(23)20(24)22-11-15(3)25-16(4)12-22/h5-9,15-16H,11-12H2,1-4H3/t15-,16+
InChIKeyVCVBRMGBQRDJON-IYBDPMFKSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile

2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile (PubChem CID 809870) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
PubChem CID809870
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-n2ccc(C#N)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H23N3O2/c1-13-5-6-18(14(2)9-13)23-8-7-17(10-21)19(23)20(24)22-11-15(3)25-16(4)12-22/h5-9,15-16H,11-12H2,1-4H3/t15-,16+
InChIKeyVCVBRMGBQRDJON-IYBDPMFKSA-N
XLogP3.22
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
CID 42748963
1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
CID 809865
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
CID 42748396
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959905
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
1-(2,4-dimethylphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117088
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile (CID 809870) is 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile is Cc1ccc(-n2ccc(C#N)c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile?
The InChIKey is VCVBRMGBQRDJON-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13-5-6-18(14(2)9-13)23-8-7-17(10-21)19(23)20(24)22-11-15(3)25-16(4)12-22/h5-9,15-16H,11-12H2,1-4H3/t15-,16+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile?
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 809870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).