2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione

C27H26N4O3 — CID 118309882

IUPAC2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ncccn2)c(C(=O)[C@]2(CN3C(=O)c4ccccc4C3=O)NCCC[C@H]2C)c1
InChIInChI=1S/C27H26N4O3/c1-17-10-11-19(24-28-12-6-13-29-24)22(15-17)23(32)27(18(2)7-5-14-30-27)16-31-25(33)20-8-3-4-9-21(20)26(31)34/h3-4,6,8-13,15,18,30H,5,7,14,16H2,1-2H3/t18-,27-/m1/s1
InChIKeyBCHMTIMIMQKPFT-DNOBIOAJSA-N
MW454.53 g/mol
LogP3.69
Rot. Bonds5

About 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione

2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 118309882) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
PubChem CID118309882
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ncccn2)c(C(=O)[C@]2(CN3C(=O)c4ccccc4C3=O)NCCC[C@H]2C)c1
InChIInChI=1S/C27H26N4O3/c1-17-10-11-19(24-28-12-6-13-29-24)22(15-17)23(32)27(18(2)7-5-14-30-27)16-31-25(33)20-8-3-4-9-21(20)26(31)34/h3-4,6,8-13,15,18,30H,5,7,14,16H2,1-2H3/t18-,27-/m1/s1
InChIKeyBCHMTIMIMQKPFT-DNOBIOAJSA-N
XLogP3.69
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione (CID 118309882) is 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione is Cc1ccc(-c2ncccn2)c(C(=O)[C@]2(CN3C(=O)c4ccccc4C3=O)NCCC[C@H]2C)c1.
What is the InChIKey of 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is BCHMTIMIMQKPFT-DNOBIOAJSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-10-11-19(24-28-12-6-13-29-24)22(15-17)23(32)27(18(2)7-5-14-30-27)16-31-25(33)20-8-3-4-9-21(20)26(31)34/h3-4,6,8-13,15,18,30H,5,7,14,16H2,1-2H3/t18-,27-/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione?
2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 454.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-methyl-2-(5-methyl-2-pyrimidin-2-ylbenzoyl)piperidin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118309882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).