benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate

C38H43N5O4 — CID 142668442

About benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 142668442) has the molecular formula C38H43N5O4 and a molecular weight of 633.79 g/mol. Its IUPAC name is benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 142668442
• Molecular Formula: C38H43N5O4
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.33
• IUPAC Name: benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: COCCN(C)C(=O)c1cn(Cc2c(C)ncn2CC2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1cccc2ccccc12
• InChI: InChI=1S/C38H43N5O4/c1-28-36(43(27-39-28)22-29-16-18-42(19-17-29)38(45)47-26-30-10-5-4-6-11-30)25-41-23-34(35(24-41)37(44)40(2)20-21-46-3)33-15-9-13-31-12-7-8-14-32(31)33/h4-15,23-24,27,29H,16-22,25-26H2,1-3H3
• InChIKey: VHGCFFPFAXTLHR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 81.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 142668442) is benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate is COCCN(C)C(=O)c1cn(Cc2c(C)ncn2CC2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1cccc2ccccc12.

What is the InChIKey of benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is VHGCFFPFAXTLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O4/c1-28-36(43(27-39-28)22-29-16-18-42(19-17-29)38(45)47-26-30-10-5-4-6-11-30)25-41-23-34(35(24-41)37(44)40(2)20-21-46-3)33-15-9-13-31-12-7-8-14-32(31)33/h4-15,23-24,27,29H,16-22,25-26H2,1-3H3.

What are the key properties of benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate?

benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142668442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).