1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

C27H31N3O — CID 70885230

IUPAC1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESCc1ccc(C2(CCC(=O)N3C(C)CCCC3C)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C27H31N3O/c1-19-11-13-22(14-12-19)27(16-15-25(31)30-20(2)7-6-8-21(30)3)24-10-5-4-9-23(24)26-28-17-18-29(26)27/h4-5,9-14,17-18,20-21H,6-8,15-16H2,1-3H3
InChIKeyVRQGMTQSWMQXPS-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.53
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (PubChem CID 70885230) has the molecular formula C27H31N3O and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
PubChem CID70885230
Molecular FormulaC27H31N3O
Molecular Weight413.56 g/mol
Exact Mass413.25
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESCc1ccc(C2(CCC(=O)N3C(C)CCCC3C)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C27H31N3O/c1-19-11-13-22(14-12-19)27(16-15-25(31)30-20(2)7-6-8-21(30)3)24-10-5-4-9-23(24)26-28-17-18-29(26)27/h4-5,9-14,17-18,20-21H,6-8,15-16H2,1-3H3
InChIKeyVRQGMTQSWMQXPS-UHFFFAOYSA-N
XLogP5.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (CID 70885230) is 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is Cc1ccc(C2(CCC(=O)N3C(C)CCCC3C)c3ccccc3-c3nccn32)cc1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The InChIKey is VRQGMTQSWMQXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-19-11-13-22(14-12-19)27(16-15-25(31)30-20(2)7-6-8-21(30)3)24-10-5-4-9-23(24)26-28-17-18-29(26)27/h4-5,9-14,17-18,20-21H,6-8,15-16H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one has a molecular weight of 413.56 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is sourced from PubChem (CID 70885230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).