3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one

C31H33N5O3 — CID 3439174

About 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one

3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 3439174) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one
• PubChem CID: 3439174
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one
• SMILES: COc1ccc2c(c1)C(CC(=O)N1CCC(c3nccn3Cc3nccn3Cc3ccccc3)CC1)CC2=O
• InChI: InChI=1S/C31H33N5O3/c1-39-25-7-8-26-27(19-25)24(17-28(26)37)18-30(38)34-13-9-23(10-14-34)31-33-12-16-36(31)21-29-32-11-15-35(29)20-22-5-3-2-4-6-22/h2-8,11-12,15-16,19,23-24H,9-10,13-14,17-18,20-21H2,1H3
• InChIKey: QNNNMVXGCUCTPR-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one?

The IUPAC name of 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one (CID 3439174) is 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one.

What is the SMILES notation for 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one?

The canonical SMILES for 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)C(CC(=O)N1CCC(c3nccn3Cc3nccn3Cc3ccccc3)CC1)CC2=O.

What is the InChIKey of 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one?

The InChIKey is QNNNMVXGCUCTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-39-25-7-8-26-27(19-25)24(17-28(26)37)18-30(38)34-13-9-23(10-14-34)31-33-12-16-36(31)21-29-32-11-15-35(29)20-22-5-3-2-4-6-22/h2-8,11-12,15-16,19,23-24H,9-10,13-14,17-18,20-21H2,1H3.

What are the key properties of 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one?

3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 523.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 3439174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).