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

C30H35BrN4O — CID 58415605

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Br)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1
InChIInChI=1S/C30H35BrN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3
InChIKeyCCGNMDMZMHMVGQ-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.92
Rot. Bonds6

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

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 58415605) has the molecular formula C30H35BrN4O and a molecular weight of 547.54 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID58415605
Molecular FormulaC30H35BrN4O
Molecular Weight547.54 g/mol
Exact Mass546.20
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C1CCN(C(=O)CCC2(c3ccc(Br)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1
InChIInChI=1S/C30H35BrN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3
InChIKeyCCGNMDMZMHMVGQ-UHFFFAOYSA-N
XLogP5.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 58415614
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one
CID 58415496
1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 46204641
1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415443
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-methylphenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 70885230
1-[3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propanoyl]piperidine-3-carboxamide
CID 58415609
1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone
CID 46203031
1-(2,6-dimethylpiperidin-1-yl)-3-[5-(4-fluorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415521
1-[4-[[bis(2-methoxyethyl)amino]methyl]piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
CID 58415480
2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-N-(2-methylbutan-2-yl)acetamide
CID 58415510
N-[2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethyl]formamide;2-methoxy-2-methylpropane
CID 143994725
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (CID 58415605) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is CC(C1CCN(C(=O)CCC2(c3ccc(Br)cc3)c3ccccc3-c3nccn32)CC1)N1CCCC1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is CCGNMDMZMHMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O/c1-22(33-17-4-5-18-33)23-13-19-34(20-14-23)28(36)12-15-30(24-8-10-25(31)11-9-24)27-7-3-2-6-26(27)29-32-16-21-35(29)30/h2-3,6-11,16,21-23H,4-5,12-15,17-20H2,1H3.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 547.54 g/mol, XLogP of 5.92, 6 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-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58415605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).