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

C30H29BrN4O2 — CID 58415496

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

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 58415496) has the molecular formula C30H29BrN4O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 58415496
• Molecular Formula: C30H29BrN4O2
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.15
• IUPAC Name: 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one
• SMILES: O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(C(O)c2cccnc2)CC1
• InChI: InChI=1S/C30H29BrN4O2/c31-24-9-7-23(8-10-24)30(26-6-2-1-5-25(26)29-33-16-19-35(29)30)14-11-27(36)34-17-12-21(13-18-34)28(37)22-4-3-15-32-20-22/h1-10,15-16,19-21,28,37H,11-14,17-18H2
• InChIKey: CLWNCDKXACQULD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 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) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]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-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(C(O)c2cccnc2)CC1.

What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one?

The InChIKey is CLWNCDKXACQULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2/c31-24-9-7-23(8-10-24)30(26-6-2-1-5-25(26)29-33-16-19-35(29)30)14-11-27(36)34-17-12-21(13-18-34)28(37)22-4-3-15-32-20-22/h1-10,15-16,19-21,28,37H,11-14,17-18H2.

What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one?

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-[4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 557.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58415496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).