4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C35H44ClN7O5 — CID 135960727

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135960727) has the molecular formula C35H44ClN7O5 and a molecular weight of 678.23 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135960727
• Molecular Formula: C35H44ClN7O5
• Molecular Weight: 678.23 g/mol
• Exact Mass: 677.31
• IUPAC Name: 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
• InChI: InChI=1S/C35H44ClN7O5/c1-23-18-27(41-10-7-26(8-11-41)42-12-14-43(15-13-42)31(45)22-48-17-16-47-2)20-29-33(23)40-34(39-29)32-28(6-9-37-35(32)46)38-21-30(44)24-4-3-5-25(36)19-24/h3-6,9,18-20,26,30,44H,7-8,10-17,21-22H2,1-2H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1
• InChIKey: WCIIYKWDVLHGIY-SSEXGKCCSA-N
• XLogP: 3.80
• TPSA: 139.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
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 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135960727) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.

What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is WCIIYKWDVLHGIY-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44ClN7O5/c1-23-18-27(41-10-7-26(8-11-41)42-12-14-43(15-13-42)31(45)22-48-17-16-47-2)20-29-33(23)40-34(39-29)32-28(6-9-37-35(32)46)38-21-30(44)24-4-3-5-25(36)19-24/h3-6,9,18-20,26,30,44H,7-8,10-17,21-22H2,1-2H3,(H,39,40)(H2,37,38,46)/t30-/m1/s1.

What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 678.23 g/mol, XLogP of 3.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135960727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).