naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate

C41H43N5O4 — CID 70112569

About naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate

naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 70112569) has the molecular formula C41H43N5O4 and a molecular weight of 669.83 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 70112569
• Molecular Formula: C41H43N5O4
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.33
• IUPAC Name: naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: COCCN(C)C(=O)c1cn(C(CC2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)c2cnc[nH]2)cc1-c1cccc2ccccc12
• InChI: InChI=1S/C41H43N5O4/c1-44(20-21-49-2)40(47)37-26-46(25-36(37)35-13-7-11-32-9-5-6-12-34(32)35)39(38-24-42-28-43-38)23-29-16-18-45(19-17-29)41(48)50-27-30-14-15-31-8-3-4-10-33(31)22-30/h3-15,22,24-26,28-29,39H,16-21,23,27H2,1-2H3,(H,42,43)
• InChIKey: BXTNOUXSLYHUHB-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 92.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate (CID 70112569) is naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate is COCCN(C)C(=O)c1cn(C(CC2CCN(C(=O)OCc3ccc4ccccc4c3)CC2)c2cnc[nH]2)cc1-c1cccc2ccccc12.

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

The InChIKey is BXTNOUXSLYHUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O4/c1-44(20-21-49-2)40(47)37-26-46(25-36(37)35-13-7-11-32-9-5-6-12-34(32)35)39(38-24-42-28-43-38)23-29-16-18-45(19-17-29)41(48)50-27-30-14-15-31-8-3-4-10-33(31)22-30/h3-15,22,24-26,28-29,39H,16-21,23,27H2,1-2H3,(H,42,43).

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

naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 669.83 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-ylmethyl 4-[2-(1H-imidazol-5-yl)-2-[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).