2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride

C32H48ClNO8 — CID 70445465

About 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride

2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride (PubChem CID 70445465) has the molecular formula C32H48ClNO8 and a molecular weight of 610.19 g/mol. Its IUPAC name is 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride
• PubChem CID: 70445465
• Molecular Formula: C32H48ClNO8
• Molecular Weight: 610.19 g/mol
• Exact Mass: 609.31
• IUPAC Name: 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride
• SMILES: COc1ccc(CCCNCCC2CCc3c(cc(OC)c(OC)c3OC)C2(C(C)C)C(OC)C(=O)O)cc1OC.Cl
• InChI: InChI=1S/C32H47NO8.ClH/c1-20(2)32(30(41-8)31(34)35)22(12-13-23-24(32)19-27(38-5)29(40-7)28(23)39-6)15-17-33-16-9-10-21-11-14-25(36-3)26(18-21)37-4;/h11,14,18-20,22,30,33H,9-10,12-13,15-17H2,1-8H3,(H,34,35);1H
• InChIKey: FWRDWYZTBPZZBQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.19
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride?

The IUPAC name of 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride (CID 70445465) is 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride.

What is the SMILES notation for 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride?

The canonical SMILES for 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride is COc1ccc(CCCNCCC2CCc3c(cc(OC)c(OC)c3OC)C2(C(C)C)C(OC)C(=O)O)cc1OC.Cl.

What is the InChIKey of 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride?

The InChIKey is FWRDWYZTBPZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO8.ClH/c1-20(2)32(30(41-8)31(34)35)22(12-13-23-24(32)19-27(38-5)29(40-7)28(23)39-6)15-17-33-16-9-10-21-11-14-25(36-3)26(18-21)37-4;/h11,14,18-20,22,30,33H,9-10,12-13,15-17H2,1-8H3,(H,34,35);1H.

What are the key properties of 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride?

2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride has a molecular weight of 610.19 g/mol, XLogP of 5.32, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-(3,4-dimethoxyphenyl)propylamino]ethyl]-5,6,7-trimethoxy-1-propan-2-yl-3,4-dihydro-2H-naphthalen-1-yl]-2-methoxyacetic acid;hydrochloride is sourced from PubChem (CID 70445465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).