N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide

C30H39N3O3S — CID 90782495

About N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide

N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide (PubChem CID 90782495) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
• PubChem CID: 90782495
• Molecular Formula: C30H39N3O3S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.27
• IUPAC Name: N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
• SMILES: COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2ccc(N(C)C)c4ccccc24)CC3)c1
• InChI: InChI=1S/C30H39N3O3S/c1-32(2)29-14-13-23(27-11-4-5-12-28(27)29)22-33-17-16-30(15-7-10-26(33)21-30)24-8-6-9-25(20-24)31-37(34,35)19-18-36-3/h4-6,8-9,11-14,20,26,31H,7,10,15-19,21-22H2,1-3H3
• InChIKey: LZSLVTOPAUEYNT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?

The IUPAC name of N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide (CID 90782495) is N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide.

What is the SMILES notation for N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?

The canonical SMILES for N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2ccc(N(C)C)c4ccccc24)CC3)c1.

What is the InChIKey of N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?

The InChIKey is LZSLVTOPAUEYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-32(2)29-14-13-23(27-11-4-5-12-28(27)29)22-33-17-16-30(15-7-10-26(33)21-30)24-8-6-9-25(20-24)31-37(34,35)19-18-36-3/h4-6,8-9,11-14,20,26,31H,7,10,15-19,21-22H2,1-3H3.

What are the key properties of N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide?

N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide has a molecular weight of 521.73 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 90782495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).