ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate

C26H31N3O5 — CID 93116880

IUPACethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2cc3ccoc3n2Cc2cccc(C)c2)C[C@@H]1C
InChIInChI=1S/C26H31N3O5/c1-4-33-24(31)9-8-23(30)28-12-11-27(16-19(28)3)25(32)22-15-21-10-13-34-26(21)29(22)17-20-7-5-6-18(2)14-20/h5-7,10,13-15,19H,4,8-9,11-12,16-17H2,1-3H3/t19-/m0/s1
InChIKeyJVQGTRUQFIWDKB-IBGZPJMESA-N
MW465.55 g/mol
LogP3.61
Rot. Bonds7

About ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 93116880) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID93116880
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)c2cc3ccoc3n2Cc2cccc(C)c2)C[C@@H]1C
InChIInChI=1S/C26H31N3O5/c1-4-33-24(31)9-8-23(30)28-12-11-27(16-19(28)3)25(32)22-15-21-10-13-34-26(21)29(22)17-20-7-5-6-18(2)14-20/h5-7,10,13-15,19H,4,8-9,11-12,16-17H2,1-3H3/t19-/m0/s1
InChIKeyJVQGTRUQFIWDKB-IBGZPJMESA-N
XLogP3.61
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 46128688
1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93116874
2-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42797283
2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 46128683
(2-fluorophenyl)-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116878
[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42797487
N-(3-methoxyphenyl)-4-[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42797430
[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 93117270
2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 78481807
3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 42797352
[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 42797479
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate (CID 93116880) is ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)c2cc3ccoc3n2Cc2cccc(C)c2)C[C@@H]1C.
What is the InChIKey of ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is JVQGTRUQFIWDKB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-4-33-24(31)9-8-23(30)28-12-11-27(16-19(28)3)25(32)22-15-21-10-13-34-26(21)29(22)17-20-7-5-6-18(2)14-20/h5-7,10,13-15,19H,4,8-9,11-12,16-17H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 465.55 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 93116880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).