[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate

C30H42FNO6 — CID 67936984

About [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate

[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate (PubChem CID 67936984) has the molecular formula C30H42FNO6 and a molecular weight of 531.67 g/mol. Its IUPAC name is [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate.

Molecular Properties

• Compound Name: [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate
• PubChem CID: 67936984
• Molecular Formula: C30H42FNO6
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.30
• IUPAC Name: [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate
• SMILES: COc1ccc(CCN(C)CCC(COC(=O)O[C@@H]2CCc3cc(F)ccc3[C@@H]2C(C)C)OC)cc1OC
• InChI: InChI=1S/C30H42FNO6/c1-20(2)29-25-10-9-23(31)18-22(25)8-12-27(29)38-30(33)37-19-24(34-4)14-16-32(3)15-13-21-7-11-26(35-5)28(17-21)36-6/h7,9-11,17-18,20,24,27,29H,8,12-16,19H2,1-6H3/t24?,27-,29+/m1/s1
• InChIKey: UGRCKCAGSSORBQ-NSYPLHIYSA-N
• XLogP: 5.63
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate?

The IUPAC name of [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate (CID 67936984) is [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate.

What is the SMILES notation for [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate?

The canonical SMILES for [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate is COc1ccc(CCN(C)CCC(COC(=O)O[C@@H]2CCc3cc(F)ccc3[C@@H]2C(C)C)OC)cc1OC.

What is the InChIKey of [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate?

The InChIKey is UGRCKCAGSSORBQ-NSYPLHIYSA-N. The full InChI is InChI=1S/C30H42FNO6/c1-20(2)29-25-10-9-23(31)18-22(25)8-12-27(29)38-30(33)37-19-24(34-4)14-16-32(3)15-13-21-7-11-26(35-5)28(17-21)36-6/h7,9-11,17-18,20,24,27,29H,8,12-16,19H2,1-6H3/t24?,27-,29+/m1/s1.

What are the key properties of [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate?

[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate has a molecular weight of 531.67 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methoxybutyl] [(1S,2R)-6-fluoro-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] carbonate is sourced from PubChem (CID 67936984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).