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

C29H31N3O3 — CID 93116874

IUPAC1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCc4ccccc4)[C@@H](C)C3)cc3ccoc32)c1
InChIInChI=1S/C29H31N3O3/c1-21-7-6-10-24(17-21)20-32-26(18-25-13-16-35-29(25)32)28(34)30-14-15-31(22(2)19-30)27(33)12-11-23-8-4-3-5-9-23/h3-10,13,16-18,22H,11-12,14-15,19-20H2,1-2H3/t22-/m0/s1
InChIKeyFWXSOVFREMCHQQ-QFIPXVFZSA-N
MW469.59 g/mol
LogP4.90
Rot. Bonds6

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

1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 93116874) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID93116874
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCc4ccccc4)[C@@H](C)C3)cc3ccoc32)c1
InChIInChI=1S/C29H31N3O3/c1-21-7-6-10-24(17-21)20-32-26(18-25-13-16-35-29(25)32)28(34)30-14-15-31(22(2)19-30)27(33)12-11-23-8-4-3-5-9-23/h3-10,13,16-18,22H,11-12,14-15,19-20H2,1-2H3/t22-/m0/s1
InChIKeyFWXSOVFREMCHQQ-QFIPXVFZSA-N
XLogP4.90
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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-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
[(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
N-(3-methoxyphenyl)-4-[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42797430
1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
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
[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42797487
[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 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 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) is 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1cccc(Cn2c(C(=O)N3CCN(C(=O)CCc4ccccc4)[C@@H](C)C3)cc3ccoc32)c1.
What is the InChIKey of 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is FWXSOVFREMCHQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-21-7-6-10-24(17-21)20-32-26(18-25-13-16-35-29(25)32)28(34)30-14-15-31(22(2)19-30)27(33)12-11-23-8-4-3-5-9-23/h3-10,13,16-18,22H,11-12,14-15,19-20H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 469.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 93116874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).