[2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C34H33N2O7P — CID 11169458

About [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 11169458) has the molecular formula C34H33N2O7P and a molecular weight of 612.62 g/mol. Its IUPAC name is [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
• PubChem CID: 11169458
• Molecular Formula: C34H33N2O7P
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.20
• IUPAC Name: [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
• SMILES: COc1ccc(CCN(C)C(=O)c2ccc3ccccc3c2NC(=O)C(c2cccc3ccccc23)P(=O)(O)O)cc1OC
• InChI: InChI=1S/C34H33N2O7P/c1-36(20-19-22-15-18-29(42-2)30(21-22)43-3)34(38)28-17-16-24-10-5-7-13-26(24)31(28)35-33(37)32(44(39,40)41)27-14-8-11-23-9-4-6-12-25(23)27/h4-18,21,32H,19-20H2,1-3H3,(H,35,37)(H2,39,40,41)
• InChIKey: DSISYSZGZGKUDV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 11169458) is [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?

The canonical SMILES for [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is COc1ccc(CCN(C)C(=O)c2ccc3ccccc3c2NC(=O)C(c2cccc3ccccc23)P(=O)(O)O)cc1OC.

What is the InChIKey of [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?

The InChIKey is DSISYSZGZGKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2O7P/c1-36(20-19-22-15-18-29(42-2)30(21-22)43-3)34(38)28-17-16-24-10-5-7-13-26(24)31(28)35-33(37)32(44(39,40)41)27-14-8-11-23-9-4-6-12-25(23)27/h4-18,21,32H,19-20H2,1-3H3,(H,35,37)(H2,39,40,41).

What are the key properties of [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?

[2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 612.62 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamoyl]naphthalen-1-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 11169458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).