propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate

C37H45N3O3 — CID 126590060

About propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate

propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate (PubChem CID 126590060) has the molecular formula C37H45N3O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate
• PubChem CID: 126590060
• Molecular Formula: C37H45N3O3
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.35
• IUPAC Name: propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate
• SMILES: Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CC3C(C)(C)C34CCC4(C)C2)c1CC(=O)OC(C)C
• InChI: InChI=1S/C37H45N3O3/c1-23(2)43-31(41)19-29-24(3)39-25(4)32(33(29)40-21-30-35(5,6)37(30)18-17-36(37,7)22-40)27-13-15-28(16-14-27)34(42)38-20-26-11-9-8-10-12-26/h8-16,23,30H,17-22H2,1-7H3,(H,38,42)
• InChIKey: QPQGURKUYKVNKH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate?

The IUPAC name of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate (CID 126590060) is propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate.

What is the SMILES notation for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate?

The canonical SMILES for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc(C(=O)NCc3ccccc3)cc2)c(N2CC3C(C)(C)C34CCC4(C)C2)c1CC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate?

The InChIKey is QPQGURKUYKVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O3/c1-23(2)43-31(41)19-29-24(3)39-25(4)32(33(29)40-21-30-35(5,6)37(30)18-17-36(37,7)22-40)27-13-15-28(16-14-27)34(42)38-20-26-11-9-8-10-12-26/h8-16,23,30H,17-22H2,1-7H3,(H,38,42).

What are the key properties of propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate?

propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate has a molecular weight of 579.79 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-4-(2,2,7-trimethyl-5-azatricyclo[5.2.0.01,3]nonan-5-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 126590060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).