4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

C33H40N4O5 — CID 68968800

About 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 68968800) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• PubChem CID: 68968800
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC45CCCC(CC4)N5)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C33H40N4O5/c1-4-23(5-2)35-32(39)36-26-12-17-29(30(21-26)40-3)41-27-15-10-24(11-16-27)34-31(38)22-8-13-28(14-9-22)42-33-19-6-7-25(37-33)18-20-33/h8-17,21,23,25,37H,4-7,18-20H2,1-3H3,(H,34,38)(H2,35,36,39)
• InChIKey: PPGNGVRRYIKRCV-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 109.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 68968800) is 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC45CCCC(CC4)N5)cc3)cc2)c(OC)c1.

What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

The InChIKey is PPGNGVRRYIKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-4-23(5-2)35-32(39)36-26-12-17-29(30(21-26)40-3)41-27-15-10-24(11-16-27)34-31(38)22-8-13-28(14-9-22)42-33-19-6-7-25(37-33)18-20-33/h8-17,21,23,25,37H,4-7,18-20H2,1-3H3,(H,34,38)(H2,35,36,39).

What are the key properties of 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?

4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 572.71 g/mol, XLogP of 7.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]octan-1-yloxy)-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 68968800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).