2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

C25H31N3O3 — CID 46128683

IUPAC2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(Cn2c(C(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)cc3ccoc32)c1
InChIInChI=1S/C25H31N3O3/c1-17-7-6-8-19(13-17)16-28-21(14-20-9-12-31-23(20)28)22(29)26-10-11-27(18(2)15-26)24(30)25(3,4)5/h6-9,12-14,18H,10-11,15-16H2,1-5H3
InChIKeyISIPSBFYDUBHQR-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.31
Rot. Bonds3

About 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 46128683) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID46128683
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
SMILESCc1cccc(Cn2c(C(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)cc3ccoc32)c1
InChIInChI=1S/C25H31N3O3/c1-17-7-6-8-19(13-17)16-28-21(14-20-9-12-31-23(20)28)22(29)26-10-11-27(18(2)15-26)24(30)25(3,4)5/h6-9,12-14,18H,10-11,15-16H2,1-5H3
InChIKeyISIPSBFYDUBHQR-UHFFFAOYSA-N
XLogP4.31
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42797283
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
ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
CID 93116880
(2-fluorophenyl)-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116878
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679
N-(3-methoxyphenyl)-4-[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42797430
2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 78481807
[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42797487
[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 93117270
[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 42797479
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 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) is 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is Cc1cccc(Cn2c(C(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)cc3ccoc32)c1.
What is the InChIKey of 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is ISIPSBFYDUBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-7-6-8-19(13-17)16-28-21(14-20-9-12-31-23(20)28)22(29)26-10-11-27(18(2)15-26)24(30)25(3,4)5/h6-9,12-14,18H,10-11,15-16H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 421.54 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46128683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).