methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

C34H44N2O5 — CID 91404250

About methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate

methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (PubChem CID 91404250) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• PubChem CID: 91404250
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(C=C(COc2cccc3ccccc23)CN(CC(C)(C)CN(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H44N2O5/c1-33(2,3)41-32(38)36(24-34(4,5)23-35(6)7)21-26(20-25-16-18-28(19-17-25)31(37)39-8)22-40-30-15-11-13-27-12-9-10-14-29(27)30/h9-20H,21-24H2,1-8H3
• InChIKey: ZNAWVIOJBFAESD-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate (CID 91404250) is methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(COc2cccc3ccccc23)CN(CC(C)(C)CN(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

The InChIKey is ZNAWVIOJBFAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-33(2,3)41-32(38)36(24-34(4,5)23-35(6)7)21-26(20-25-16-18-28(19-17-25)31(37)39-8)22-40-30-15-11-13-27-12-9-10-14-29(27)30/h9-20H,21-24H2,1-8H3.

What are the key properties of methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate?

methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate has a molecular weight of 560.74 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate is sourced from PubChem (CID 91404250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).