ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

C28H37N3O7 — CID 46043649

About ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 46043649) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46043649
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2ccc(CN(CCN3CCOCC3)Cc3ccc4c(c3)OCO4)o2)C1
• InChI: InChI=1S/C28H37N3O7/c1-2-35-28(33)22-4-3-9-31(18-22)27(32)25-8-6-23(38-25)19-30(11-10-29-12-14-34-15-13-29)17-21-5-7-24-26(16-21)37-20-36-24/h5-8,16,22H,2-4,9-15,17-20H2,1H3
• InChIKey: UTWBGVUASIHVAO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 93.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 46043649) is ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN(CCN3CCOCC3)Cc3ccc4c(c3)OCO4)o2)C1.

What is the InChIKey of ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

The InChIKey is UTWBGVUASIHVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-2-35-28(33)22-4-3-9-31(18-22)27(32)25-8-6-23(38-25)19-30(11-10-29-12-14-34-15-13-29)17-21-5-7-24-26(16-21)37-20-36-24/h5-8,16,22H,2-4,9-15,17-20H2,1H3.

What are the key properties of ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate?

ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46043649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).