[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C37H48N6O5 — CID 22009306

About [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22009306) has the molecular formula C37H48N6O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• PubChem CID: 22009306
• Molecular Formula: C37H48N6O5
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.37
• IUPAC Name: [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
• SMILES: CCOCCN(c1nc2ccccc2[nH]1)C1CCN(CCC2(c3ccccn3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)CC1
• InChI: InChI=1S/C37H48N6O5/c1-5-48-23-22-43(36-39-29-10-6-7-11-30(29)40-36)28-13-18-41(19-14-28)20-15-37(33-12-8-9-17-38-33)16-21-42(26-37)35(44)27-24-31(45-2)34(47-4)32(25-27)46-3/h6-12,17,24-25,28H,5,13-16,18-23,26H2,1-4H3,(H,39,40)
• InChIKey: XAHIVCWFZUFGAD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The IUPAC name of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 22009306) is [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOCCN(c1nc2ccccc2[nH]1)C1CCN(CCC2(c3ccccn3)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)CC1.

What is the InChIKey of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

The InChIKey is XAHIVCWFZUFGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5/c1-5-48-23-22-43(36-39-29-10-6-7-11-30(29)40-36)28-13-18-41(19-14-28)20-15-37(33-12-8-9-17-38-33)16-21-42(26-37)35(44)27-24-31(45-2)34(47-4)32(25-27)46-3/h6-12,17,24-25,28H,5,13-16,18-23,26H2,1-4H3,(H,39,40).

What are the key properties of [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?

[3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 656.83 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1H-benzimidazol-2-yl(2-ethoxyethyl)amino]piperidin-1-yl]ethyl]-3-pyridin-2-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22009306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).