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

C37H45N5O5 — CID 69340878

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

4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 69340878) has the molecular formula C37H45N5O5 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 69340878
• Molecular Formula: C37H45N5O5
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.34
• IUPAC Name: 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCC(O)CC5)c4)cc3)cc2)c(COC)c1
• InChI: InChI=1S/C37H45N5O5/c1-4-29(5-2)39-37(45)40-31-10-15-35(28(22-31)25-46-3)47-34-13-8-30(9-14-34)38-36(44)27-6-11-32(12-7-27)42-21-16-26(24-42)23-41-19-17-33(43)18-20-41/h6-16,21-22,24,29,33,43H,4-5,17-20,23,25H2,1-3H3,(H,38,44)(H2,39,40,45)
• InChIKey: HIRORLKZNPKLOR-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 117.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 69340878) is 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

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

The canonical SMILES for 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCC(O)CC5)c4)cc3)cc2)c(COC)c1.

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

The InChIKey is HIRORLKZNPKLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-4-29(5-2)39-37(45)40-31-10-15-35(28(22-31)25-46-3)47-34-13-8-30(9-14-34)38-36(44)27-6-11-32(12-7-27)42-21-16-26(24-42)23-41-19-17-33(43)18-20-41/h6-16,21-22,24,29,33,43H,4-5,17-20,23,25H2,1-3H3,(H,38,44)(H2,39,40,45).

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

4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 639.80 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 69340878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).