2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one

C26H25N3O4 — CID 92688588

IUPAC2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N3O4/c30-24-21-10-5-4-9-20(21)18-29(24)22(17-19-7-2-1-3-8-19)25(31)27-12-14-28(15-13-27)26(32)23-11-6-16-33-23/h1-11,16,22H,12-15,17-18H2/t22-/m0/s1
InChIKeyGDRTUPAHOKGAGW-QFIPXVFZSA-N
MW443.50 g/mol
LogP2.83
Rot. Bonds5

About 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one (PubChem CID 92688588) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
PubChem CID92688588
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
SMILESO=C(c1ccco1)N1CCN(C(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H25N3O4/c30-24-21-10-5-4-9-20(21)18-29(24)22(17-19-7-2-1-3-8-19)25(31)27-12-14-28(15-13-27)26(32)23-11-6-16-33-23/h1-11,16,22H,12-15,17-18H2/t22-/m0/s1
InChIKeyGDRTUPAHOKGAGW-QFIPXVFZSA-N
XLogP2.83
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979
2-[(2R)-1-oxo-3-phenyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]-3H-isoindol-1-one
CID 92688562
2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753
ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 20862779
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 92691087
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
2-(furan-2-carbonyl)-3H-isoindol-1-one
CID 102488354
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
(2R)-N-benzyl-N-methyl-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688497
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one (CID 92688588) is 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one is O=C(c1ccco1)N1CCN(C(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one?
The InChIKey is GDRTUPAHOKGAGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24-21-10-5-4-9-20(21)18-29(24)22(17-19-7-2-1-3-8-19)25(31)27-12-14-28(15-13-27)26(32)23-11-6-16-33-23/h1-11,16,22H,12-15,17-18H2/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one?
2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one has a molecular weight of 443.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 92688588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).