methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate

C30H33NO6 — CID 171649075

About methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate

methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate (PubChem CID 171649075) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
• PubChem CID: 171649075
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
• SMILES: COC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCC3)cc2c1)c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C30H33NO6/c1-19-12-27-28(37-18-36-27)15-25(19)26(16-30(33)34-2)21-9-8-20-10-11-24(14-22(20)13-21)35-17-29(32)31-23-6-4-3-5-7-23/h8-15,23,26H,3-7,16-18H2,1-2H3,(H,31,32)
• InChIKey: BMXLXTPSFILKEA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate?

The IUPAC name of methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate (CID 171649075) is methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate.

What is the SMILES notation for methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate?

The canonical SMILES for methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate is COC(=O)CC(c1ccc2ccc(OCC(=O)NC3CCCCC3)cc2c1)c1cc2c(cc1C)OCO2.

What is the InChIKey of methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate?

The InChIKey is BMXLXTPSFILKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-19-12-27-28(37-18-36-27)15-25(19)26(16-30(33)34-2)21-9-8-20-10-11-24(14-22(20)13-21)35-17-29(32)31-23-6-4-3-5-7-23/h8-15,23,26H,3-7,16-18H2,1-2H3,(H,31,32).

What are the key properties of methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate?

methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 503.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 171649075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).