2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane

C33H43N3O4 — CID 88502002

About 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane

2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane (PubChem CID 88502002) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane
• PubChem CID: 88502002
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane
• SMILES: C.CC(Cc1ccnc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C32H39N3O4.CH4/c1-32(20-25-16-17-33-28-13-6-5-12-27(25)28,30(37)34-26(21-36)19-22-8-3-2-4-9-22)35-31(38)39-29-15-14-23-10-7-11-24(29)18-23;/h2-6,8-9,12-13,16-17,23-24,26,29,36H,7,10-11,14-15,18-21H2,1H3,(H,34,37)(H,35,38);1H4
• InChIKey: PBSSMCDPFKBFMB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane?

The IUPAC name of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane (CID 88502002) is 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane.

What is the SMILES notation for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane?

The canonical SMILES for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane is C.CC(Cc1ccnc2ccccc12)(NC(=O)OC1CCC2CCCC1C2)C(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane?

The InChIKey is PBSSMCDPFKBFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4.CH4/c1-32(20-25-16-17-33-28-13-6-5-12-27(25)28,30(37)34-26(21-36)19-22-8-3-2-4-9-22)35-31(38)39-29-15-14-23-10-7-11-24(29)18-23;/h2-6,8-9,12-13,16-17,23-24,26,29,36H,7,10-11,14-15,18-21H2,1H3,(H,34,37)(H,35,38);1H4.

What are the key properties of 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane?

2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane has a molecular weight of 545.72 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[3.3.1]nonanyl N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-quinolin-4-ylpropan-2-yl]carbamate;methane is sourced from PubChem (CID 88502002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).