methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate

C26H38N6O6 — CID 66724047

About methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate

methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate (PubChem CID 66724047) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate
• PubChem CID: 66724047
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate
• SMILES: C=C(Cn1c(=O)c2c(nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2CC=C(C)C)n(C)c1=O)C(=O)OC
• InChI: InChI=1S/C26H38N6O6/c1-16(2)11-13-31-19-20(29(7)25(36)32(21(19)33)14-17(3)22(34)37-8)28-23(31)30-12-9-10-18(15-30)27-24(35)38-26(4,5)6/h11,18H,3,9-10,12-15H2,1-2,4-8H3,(H,27,35)
• InChIKey: CVEBBPWJKZUFSG-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 129.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate?

The IUPAC name of methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate (CID 66724047) is methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate.

What is the SMILES notation for methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate?

The canonical SMILES for methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate is C=C(Cn1c(=O)c2c(nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2CC=C(C)C)n(C)c1=O)C(=O)OC.

What is the InChIKey of methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate?

The InChIKey is CVEBBPWJKZUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-16(2)11-13-31-19-20(29(7)25(36)32(21(19)33)14-17(3)22(34)37-8)28-23(31)30-12-9-10-18(15-30)27-24(35)38-26(4,5)6/h11,18H,3,9-10,12-15H2,1-2,4-8H3,(H,27,35).

What are the key properties of methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate?

methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate has a molecular weight of 530.63 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate is sourced from PubChem (CID 66724047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).