2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

C45H54N4O5 — CID 178031044

About 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 178031044) has the molecular formula C45H54N4O5 and a molecular weight of 730.95 g/mol. Its IUPAC name is 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 178031044
• Molecular Formula: C45H54N4O5
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.41
• IUPAC Name: 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CC5CCN(CC(=O)O)CC5)CC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1
• InChI: InChI=1S/C45H54N4O5/c1-33(2)40-24-41(43(54-32-36-11-7-4-8-12-36)25-42(40)53-31-35-9-5-3-6-10-35)45(52)49-28-38-14-13-37(23-39(38)29-49)27-48-21-19-47(20-22-48)26-34-15-17-46(18-16-34)30-44(50)51/h3-14,23-25,33-34H,15-22,26-32H2,1-2H3,(H,50,51)
• InChIKey: IKFCDPPHCXQBFF-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 85.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 178031044) is 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(CC5CCN(CC(=O)O)CC5)CC4)cc3C2)c(OCc2ccccc2)cc1OCc1ccccc1.

What is the InChIKey of 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is IKFCDPPHCXQBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O5/c1-33(2)40-24-41(43(54-32-36-11-7-4-8-12-36)25-42(40)53-31-35-9-5-3-6-10-35)45(52)49-28-38-14-13-37(23-39(38)29-49)27-48-21-19-47(20-22-48)26-34-15-17-46(18-16-34)30-44(50)51/h3-14,23-25,33-34H,15-22,26-32H2,1-2H3,(H,50,51).

What are the key properties of 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 730.95 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 178031044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).