3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

C29H33BrN4O — CID 58415614

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H33BrN4O/c30-23-10-8-22(9-11-23)29(26-7-3-2-6-25(26)28-31-16-21-34(28)29)15-12-27(35)33-19-13-24(14-20-33)32-17-4-1-5-18-32/h2-3,6-11,16,21,24H,1,4-5,12-15,17-20H2
InChIKeyHCZASLSULIRCQH-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.68
Rot. Bonds5

About 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 58415614) has the molecular formula C29H33BrN4O and a molecular weight of 533.51 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID58415614
Molecular FormulaC29H33BrN4O
Molecular Weight533.51 g/mol
Exact Mass532.18
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H33BrN4O/c30-23-10-8-22(9-11-23)29(26-7-3-2-6-25(26)28-31-16-21-34(28)29)15-12-27(35)33-19-13-24(14-20-33)32-17-4-1-5-18-32/h2-3,6-11,16,21,24H,1,4-5,12-15,17-20H2
InChIKeyHCZASLSULIRCQH-UHFFFAOYSA-N
XLogP5.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (CID 58415614) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is HCZASLSULIRCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O/c30-23-10-8-22(9-11-23)29(26-7-3-2-6-25(26)28-31-16-21-34(28)29)15-12-27(35)33-19-13-24(14-20-33)32-17-4-1-5-18-32/h2-3,6-11,16,21,24H,1,4-5,12-15,17-20H2.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 533.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 58415614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).