N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide

C28H28N2O4 — CID 15986498

IUPACN-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)CN([C@@H](CO)[C@@H](O)c1ccccc1)C2=O
InChIInChI=1S/C28H28N2O4/c1-17-7-8-20(27(33)29-22-10-11-22)14-24(17)19-9-12-23-21(13-19)15-30(28(23)34)25(16-31)26(32)18-5-3-2-4-6-18/h2-9,12-14,22,25-26,31-32H,10-11,15-16H2,1H3,(H,29,33)/t25-,26-/m0/s1
InChIKeyQPXGMBZCXSHPMC-UIOOFZCWSA-N
MW456.54 g/mol
LogP3.60
Rot. Bonds7

About N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide

N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide (PubChem CID 15986498) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
PubChem CID15986498
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)CN([C@@H](CO)[C@@H](O)c1ccccc1)C2=O
InChIInChI=1S/C28H28N2O4/c1-17-7-8-20(27(33)29-22-10-11-22)14-24(17)19-9-12-23-21(13-19)15-30(28(23)34)25(16-31)26(32)18-5-3-2-4-6-18/h2-9,12-14,22,25-26,31-32H,10-11,15-16H2,1H3,(H,29,33)/t25-,26-/m0/s1
InChIKeyQPXGMBZCXSHPMC-UIOOFZCWSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide (CID 15986498) is N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)CN([C@@H](CO)[C@@H](O)c1ccccc1)C2=O.
What is the InChIKey of N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide?
The InChIKey is QPXGMBZCXSHPMC-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-17-7-8-20(27(33)29-22-10-11-22)14-24(17)19-9-12-23-21(13-19)15-30(28(23)34)25(16-31)26(32)18-5-3-2-4-6-18/h2-9,12-14,22,25-26,31-32H,10-11,15-16H2,1H3,(H,29,33)/t25-,26-/m0/s1.
What are the key properties of N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide?
N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide has a molecular weight of 456.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-oxo-3H-isoindol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 15986498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).