1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

C28H31ClN4O — CID 58415443

About 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (PubChem CID 58415443) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
• PubChem CID: 58415443
• Molecular Formula: C28H31ClN4O
• Molecular Weight: 475.04 g/mol
• Exact Mass: 474.22
• IUPAC Name: 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
• SMILES: O=C(CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21)N1CCC(CN2CCC2)CC1
• InChI: InChI=1S/C28H31ClN4O/c29-23-8-6-22(7-9-23)28(25-5-2-1-4-24(25)27-30-14-19-33(27)28)13-10-26(34)32-17-11-21(12-18-32)20-31-15-3-16-31/h1-2,4-9,14,19,21H,3,10-13,15-18,20H2
• InChIKey: SKVHYXITZOUGGG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.04
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?

The IUPAC name of 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (CID 58415443) is 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.

What is the SMILES notation for 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?

The canonical SMILES for 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is O=C(CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21)N1CCC(CN2CCC2)CC1.

What is the InChIKey of 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?

The InChIKey is SKVHYXITZOUGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O/c29-23-8-6-22(7-9-23)28(25-5-2-1-4-24(25)27-30-14-19-33(27)28)13-10-26(34)32-17-11-21(12-18-32)20-31-15-3-16-31/h1-2,4-9,14,19,21H,3,10-13,15-18,20H2.

What are the key properties of 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?

1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one has a molecular weight of 475.04 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azetidin-1-ylmethyl)piperidin-1-yl]-3-[5-(4-chlorophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is sourced from PubChem (CID 58415443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).