[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate

C48H55N9O8 — CID 163957016

About [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate

[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate (PubChem CID 163957016) has the molecular formula C48H55N9O8 and a molecular weight of 886.02 g/mol. Its IUPAC name is [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate.

Molecular Properties

• Compound Name: [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate
• PubChem CID: 163957016
• Molecular Formula: C48H55N9O8
• Molecular Weight: 886.02 g/mol
• Exact Mass: 885.42
• IUPAC Name: [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate
• SMILES: C=C1CCC(N2C(=O)c3cccc(COC(=O)CCCCCNCC(=O)N4CCN(c5ccc(Cc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C48H55N9O8/c1-29-15-18-38(45(61)52-29)57-46(62)36-13-9-10-32(43(36)48(57)64)28-65-41(60)14-5-4-8-19-49-27-40(59)55-22-20-54(21-23-55)35-17-16-33(50-25-35)24-39-51-26-37-30(2)42(31(3)58)47(63)56(44(37)53-39)34-11-6-7-12-34/h9-10,13,16-17,25-26,34,38,49H,1,4-8,11-12,14-15,18-24,27-28H2,2-3H3,(H,52,61)
• InChIKey: SEGAFGWFXBEZSQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 206.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.02
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate?

The IUPAC name of [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate (CID 163957016) is [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate.

What is the SMILES notation for [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate?

The canonical SMILES for [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate is C=C1CCC(N2C(=O)c3cccc(COC(=O)CCCCCNCC(=O)N4CCN(c5ccc(Cc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate?

The InChIKey is SEGAFGWFXBEZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N9O8/c1-29-15-18-38(45(61)52-29)57-46(62)36-13-9-10-32(43(36)48(57)64)28-65-41(60)14-5-4-8-19-49-27-40(59)55-22-20-54(21-23-55)35-17-16-33(50-25-35)24-39-51-26-37-30(2)42(31(3)58)47(63)56(44(37)53-39)34-11-6-7-12-34/h9-10,13,16-17,25-26,34,38,49H,1,4-8,11-12,14-15,18-24,27-28H2,2-3H3,(H,52,61).

What are the key properties of [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate?

[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate has a molecular weight of 886.02 g/mol, XLogP of 4.33, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 6-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-2-oxoethyl]amino]hexanoate is sourced from PubChem (CID 163957016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).