(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone

C27H31N3O2 — CID 167549008

IUPAC(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCc1cncc(C(=O)N2CCC(c3ccc(-c4ccccc4C(C)C)cc3CO)C2)n1
InChIInChI=1S/C27H31N3O2/c1-4-22-14-28-15-26(29-22)27(32)30-12-11-20(16-30)24-10-9-19(13-21(24)17-31)25-8-6-5-7-23(25)18(2)3/h5-10,13-15,18,20,31H,4,11-12,16-17H2,1-3H3
InChIKeyCEAQMESXUVJVKS-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.95
Rot. Bonds6

About (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone

(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 167549008) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID167549008
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCCc1cncc(C(=O)N2CCC(c3ccc(-c4ccccc4C(C)C)cc3CO)C2)n1
InChIInChI=1S/C27H31N3O2/c1-4-22-14-28-15-26(29-22)27(32)30-12-11-20(16-30)24-10-9-19(13-21(24)17-31)25-8-6-5-7-23(25)18(2)3/h5-10,13-15,18,20,31H,4,11-12,16-17H2,1-3H3
InChIKeyCEAQMESXUVJVKS-UHFFFAOYSA-N
XLogP4.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 166004229
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;ethane;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 167649744
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 156814637
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 166004214
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 166004552
CID 167589546
CID 167589546
3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 156814719
5-(2-propan-2-ylphenoxy)-2-[1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]benzamide
CID 156815667
[3-[6-(2-cyclopropylphenyl)-4-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 166004515
(3S)-1-[3-(2-propan-2-ylphenyl)benzoyl]piperidine-3-carboxamide
CID 126442176
(3-chloro-1,2-dihydropyridin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenoxy)phenyl]pyrrolidin-1-yl]methanone
CID 166683182
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
CID 166004302

Frequently Asked Questions

What is the IUPAC name of (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone (CID 167549008) is (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone is CCc1cncc(C(=O)N2CCC(c3ccc(-c4ccccc4C(C)C)cc3CO)C2)n1.
What is the InChIKey of (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is CEAQMESXUVJVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-4-22-14-28-15-26(29-22)27(32)30-12-11-20(16-30)24-10-9-19(13-21(24)17-31)25-8-6-5-7-23(25)18(2)3/h5-10,13-15,18,20,31H,4,11-12,16-17H2,1-3H3.
What are the key properties of (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone?
(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 429.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167549008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).