N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide

C32H40ClN3O4 — CID 123767416

About N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide

N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide (PubChem CID 123767416) has the molecular formula C32H40ClN3O4 and a molecular weight of 566.14 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 123767416
• Molecular Formula: C32H40ClN3O4
• Molecular Weight: 566.14 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
• SMILES: CC(C)(O)COc1ccc(C(O)C(CN2CCCC2)NC(=O)C2CCN(c3ccc4ccccc4c3)C2)cc1Cl
• InChI: InChI=1S/C32H40ClN3O4/c1-32(2,39)21-40-29-12-10-24(18-27(29)33)30(37)28(20-35-14-5-6-15-35)34-31(38)25-13-16-36(19-25)26-11-9-22-7-3-4-8-23(22)17-26/h3-4,7-12,17-18,25,28,30,37,39H,5-6,13-16,19-21H2,1-2H3,(H,34,38)
• InChIKey: RHRNZVSPPVRULC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.14
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide (CID 123767416) is N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide is CC(C)(O)COc1ccc(C(O)C(CN2CCCC2)NC(=O)C2CCN(c3ccc4ccccc4c3)C2)cc1Cl.

What is the InChIKey of N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

The InChIKey is RHRNZVSPPVRULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4/c1-32(2,39)21-40-29-12-10-24(18-27(29)33)30(37)28(20-35-14-5-6-15-35)34-31(38)25-13-16-36(19-25)26-11-9-22-7-3-4-8-23(22)17-26/h3-4,7-12,17-18,25,28,30,37,39H,5-6,13-16,19-21H2,1-2H3,(H,34,38).

What are the key properties of N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide?

N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 566.14 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 123767416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).