4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride

C31H46ClNO7 — CID 67936346

About 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride

4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride (PubChem CID 67936346) has the molecular formula C31H46ClNO7 and a molecular weight of 580.16 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride
• PubChem CID: 67936346
• Molecular Formula: C31H46ClNO7
• Molecular Weight: 580.16 g/mol
• Exact Mass: 579.30
• IUPAC Name: 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride
• SMILES: COc1ccc(CCN(C)CCC(C(=O)O)[C@@H]2CCc3c(cc(OC)c(OC)c3OC)[C@@H]2C(C)C)cc1OC.Cl
• InChI: InChI=1S/C31H45NO7.ClH/c1-19(2)28-21(10-11-22-24(28)18-27(37-6)30(39-8)29(22)38-7)23(31(33)34)14-16-32(3)15-13-20-9-12-25(35-4)26(17-20)36-5;/h9,12,17-19,21,23,28H,10-11,13-16H2,1-8H3,(H,33,34);1H/t21-,23?,28+;/m0./s1
• InChIKey: WGSSKTIJIGIITP-KZDQSZJBSA-N
• XLogP: 5.72
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.16
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride?

The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride (CID 67936346) is 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride.

What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride?

The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride is COc1ccc(CCN(C)CCC(C(=O)O)[C@@H]2CCc3c(cc(OC)c(OC)c3OC)[C@@H]2C(C)C)cc1OC.Cl.

What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride?

The InChIKey is WGSSKTIJIGIITP-KZDQSZJBSA-N. The full InChI is InChI=1S/C31H45NO7.ClH/c1-19(2)28-21(10-11-22-24(28)18-27(37-6)30(39-8)29(22)38-7)23(31(33)34)14-16-32(3)15-13-20-9-12-25(35-4)26(17-20)36-5;/h9,12,17-19,21,23,28H,10-11,13-16H2,1-8H3,(H,33,34);1H/t21-,23?,28+;/m0./s1.

What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride?

4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride has a molecular weight of 580.16 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 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-[(1R,2R)-5,6,7-trimethoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 67936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).