4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

C38H47N5O4 — CID 69339371

About 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 69339371) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 69339371
• Molecular Formula: C38H47N5O4
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.36
• IUPAC Name: 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: CCc1ccc(CN2CCC(O)CC2)n1-c1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)NC(CC)CC)cc3)c(C)c2)cc1
• InChI: InChI=1S/C38H47N5O4/c1-5-28(6-2)40-38(46)41-29-10-17-35(18-11-29)47-36-19-12-30(24-26(36)4)39-37(45)27-8-13-32(14-9-27)43-31(7-3)15-16-33(43)25-42-22-20-34(44)21-23-42/h8-19,24,28,34,44H,5-7,20-23,25H2,1-4H3,(H,39,45)(H2,40,41,46)
• InChIKey: BHUOOHSLNOIMDG-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 107.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The IUPAC name of 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 69339371) is 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The canonical SMILES for 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is CCc1ccc(CN2CCC(O)CC2)n1-c1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)NC(CC)CC)cc3)c(C)c2)cc1.

What is the InChIKey of 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The InChIKey is BHUOOHSLNOIMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-5-28(6-2)40-38(46)41-29-10-17-35(18-11-29)47-36-19-12-30(24-26(36)4)39-37(45)27-8-13-32(14-9-27)43-31(7-3)15-16-33(43)25-42-22-20-34(44)21-23-42/h8-19,24,28,34,44H,5-7,20-23,25H2,1-4H3,(H,39,45)(H2,40,41,46).

What are the key properties of 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 637.83 g/mol, XLogP of 7.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 69339371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).