[4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

C32H39ClN4O4 — CID 87481694

About [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid

[4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (PubChem CID 87481694) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol. Its IUPAC name is [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• PubChem CID: 87481694
• Molecular Formula: C32H39ClN4O4
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.27
• IUPAC Name: [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
• SMILES: CCc1cccc(-c2c(C(O)(CCCNC(=O)O)C3CCCN(C(=O)c4ccc(CNC)cc4)C3)ccnc2Cl)c1
• InChI: InChI=1S/C32H39ClN4O4/c1-3-22-7-4-8-25(19-22)28-27(14-17-35-29(28)33)32(41,15-6-16-36-31(39)40)26-9-5-18-37(21-26)30(38)24-12-10-23(11-13-24)20-34-2/h4,7-8,10-14,17,19,26,34,36,41H,3,5-6,9,15-16,18,20-21H2,1-2H3,(H,39,40)
• InChIKey: DUQIOXGTLNFEDR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The IUPAC name of [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid (CID 87481694) is [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid.

What is the SMILES notation for [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The canonical SMILES for [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is CCc1cccc(-c2c(C(O)(CCCNC(=O)O)C3CCCN(C(=O)c4ccc(CNC)cc4)C3)ccnc2Cl)c1.

What is the InChIKey of [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

The InChIKey is DUQIOXGTLNFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c1-3-22-7-4-8-25(19-22)28-27(14-17-35-29(28)33)32(41,15-6-16-36-31(39)40)26-9-5-18-37(21-26)30(38)24-12-10-23(11-13-24)20-34-2/h4,7-8,10-14,17,19,26,34,36,41H,3,5-6,9,15-16,18,20-21H2,1-2H3,(H,39,40).

What are the key properties of [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid?

[4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid has a molecular weight of 579.14 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-3-(3-ethylphenyl)-4-pyridinyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 87481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).