N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

C47H53N9O7 — CID 163322042

About N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (PubChem CID 163322042) has the molecular formula C47H53N9O7 and a molecular weight of 856.00 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
• PubChem CID: 163322042
• Molecular Formula: C47H53N9O7
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.41
• IUPAC Name: N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
• SMILES: CCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCC#Cc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)CC1
• InChI: InChI=1S/C47H53N9O7/c1-4-40(57)49-32-11-13-33(14-12-32)56-43(60)24-29(2)36-27-48-47(52-44(36)56)50-37-17-15-34(26-39(37)63-3)53-20-22-54(23-21-53)42(59)9-7-5-6-8-30-10-16-35-31(25-30)28-55(46(35)62)38-18-19-41(58)51-45(38)61/h10,15-17,24-27,32-33,38H,4-5,7,9,11-14,18-23,28H2,1-3H3,(H,49,57)(H,48,50,52)(H,51,58,61)
• InChIKey: LWHJKWAUKAHIGC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 188.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?

The IUPAC name of N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (CID 163322042) is N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

What is the SMILES notation for N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?

The canonical SMILES for N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is CCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCC#Cc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)CC1.

What is the InChIKey of N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?

The InChIKey is LWHJKWAUKAHIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N9O7/c1-4-40(57)49-32-11-13-33(14-12-32)56-43(60)24-29(2)36-27-48-47(52-44(36)56)50-37-17-15-34(26-39(37)63-3)53-20-22-54(23-21-53)42(59)9-7-5-6-8-30-10-16-35-31(25-30)28-55(46(35)62)38-18-19-41(58)51-45(38)61/h10,15-17,24-27,32-33,38H,4-5,7,9,11-14,18-23,28H2,1-3H3,(H,49,57)(H,48,50,52)(H,51,58,61).

What are the key properties of N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?

N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide has a molecular weight of 856.00 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is sourced from PubChem (CID 163322042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).