2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

C32H38N4O6 — CID 162791909

About 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate

2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (PubChem CID 162791909) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
• PubChem CID: 162791909
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1
• InChI: InChI=1S/C32H38N4O6/c1-6-19(2)30(39)42-31(3,4)32(14-23-9-21-7-8-29(38)40-25(21)12-26(23)41-32)13-22-10-27(33)35-16-24(22)11-28(37)36-17-20(18-36)15-34-5/h6-10,12,16,20,34H,11,13-15,17-18H2,1-5H3,(H2,33,35)
• InChIKey: XYBNSKHUVIZBOE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?

The IUPAC name of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate (CID 162791909) is 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate.

What is the SMILES notation for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?

The canonical SMILES for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)(C)C1(Cc2cc(N)ncc2CC(=O)N2CC(CNC)C2)Cc2cc3ccc(=O)oc3cc2O1.

What is the InChIKey of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?

The InChIKey is XYBNSKHUVIZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-6-19(2)30(39)42-31(3,4)32(14-23-9-21-7-8-29(38)40-25(21)12-26(23)41-32)13-22-10-27(33)35-16-24(22)11-28(37)36-17-20(18-36)15-34-5/h6-10,12,16,20,34H,11,13-15,17-18H2,1-5H3,(H2,33,35).

What are the key properties of 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate?

2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate has a molecular weight of 574.68 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-amino-5-[2-[3-(methylaminomethyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 162791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).