methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate

C29H40N6O4 — CID 126718754

About methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate

methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate (PubChem CID 126718754) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate
• PubChem CID: 126718754
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1nc(N(CC2CCN(c3cccc(N4CCCC4)c3)CC2)C(=O)C2CCOCC2)nn1C
• InChI: InChI=1S/C29H40N6O4/c1-32-26(8-9-27(36)38-2)30-29(31-32)35(28(37)23-12-18-39-19-13-23)21-22-10-16-34(17-11-22)25-7-5-6-24(20-25)33-14-3-4-15-33/h5-9,20,22-23H,3-4,10-19,21H2,1-2H3/b9-8+
• InChIKey: VPYPZEMOSKMBJS-CMDGGOBGSA-N
• XLogP: 3.28
• TPSA: 93.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate (CID 126718754) is methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate is COC(=O)/C=C/c1nc(N(CC2CCN(c3cccc(N4CCCC4)c3)CC2)C(=O)C2CCOCC2)nn1C.

What is the InChIKey of methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate?

The InChIKey is VPYPZEMOSKMBJS-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-32-26(8-9-27(36)38-2)30-29(31-32)35(28(37)23-12-18-39-19-13-23)21-22-10-16-34(17-11-22)25-7-5-6-24(20-25)33-14-3-4-15-33/h5-9,20,22-23H,3-4,10-19,21H2,1-2H3/b9-8+.

What are the key properties of methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate?

methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate has a molecular weight of 536.68 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-methyl-5-[oxane-4-carbonyl-[[1-(3-pyrrolidin-1-ylphenyl)piperidin-4-yl]methyl]amino]-1,2,4-triazol-3-yl]prop-2-enoate is sourced from PubChem (CID 126718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).