methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate

C31H33N3O6 — CID 3721006

About methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate

methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate (PubChem CID 3721006) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate
• PubChem CID: 3721006
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)cc1
• InChI: InChI=1S/C31H33N3O6/c1-38-31(37)23-15-13-22(14-16-23)28(29(35)33-24-9-3-2-4-10-24)34(19-21-8-7-17-32-18-21)30(36)27-20-39-25-11-5-6-12-26(25)40-27/h5-8,11-18,24,27-28H,2-4,9-10,19-20H2,1H3,(H,33,35)
• InChIKey: GMYVYCXRPKWQFM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate?

The IUPAC name of methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate (CID 3721006) is methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate is COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)cc1.

What is the InChIKey of methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate?

The InChIKey is GMYVYCXRPKWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-38-31(37)23-15-13-22(14-16-23)28(29(35)33-24-9-3-2-4-10-24)34(19-21-8-7-17-32-18-21)30(36)27-20-39-25-11-5-6-12-26(25)40-27/h5-8,11-18,24,27-28H,2-4,9-10,19-20H2,1H3,(H,33,35).

What are the key properties of methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate?

methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 3721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).