N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide

C30H32ClN3O3 — CID 68821614

About N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide (PubChem CID 68821614) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
• PubChem CID: 68821614
• Molecular Formula: C30H32ClN3O3
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(O)c2ccccc2)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H32ClN3O3/c31-24-11-9-20(10-12-24)19-34-26-13-14-27(34)17-25(16-26)33-28(35)18-32-30(37)23-8-4-7-22(15-23)29(36)21-5-2-1-3-6-21/h1-12,15,25-27,29,36H,13-14,16-19H2,(H,32,37)(H,33,35)
• InChIKey: VCUHADFOALPVCJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide?

The IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide (CID 68821614) is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide.

What is the SMILES notation for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide?

The canonical SMILES for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide is O=C(CNC(=O)c1cccc(C(O)c2ccccc2)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1.

What is the InChIKey of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide?

The InChIKey is VCUHADFOALPVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c31-24-11-9-20(10-12-24)19-34-26-13-14-27(34)17-25(16-26)33-28(35)18-32-30(37)23-8-4-7-22(15-23)29(36)21-5-2-1-3-6-21/h1-12,15,25-27,29,36H,13-14,16-19H2,(H,32,37)(H,33,35).

What are the key properties of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide?

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide has a molecular weight of 518.06 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide is sourced from PubChem (CID 68821614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).