2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C42H48N10O7 — CID 176734218

IUPAC2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3C)ccc2n(C)c1=O
InChIInChI=1S/C42H48N10O7/c1-24-22-44-42(47-37(24)45-28-5-8-32-27(19-28)20-34(41(58)48(32)4)59-23-36(54)43-3)51-17-15-49(16-18-51)25(2)26-11-13-50(14-12-26)29-6-7-30-31(21-29)40(57)52(39(30)56)33-9-10-35(53)46-38(33)55/h5-8,19-22,25-26,33H,9-18,23H2,1-4H3,(H,43,54)(H,44,45,47)(H,46,53,55)
InChIKeyHMNPJJDSMGGOJM-UHFFFAOYSA-N
MW804.91 g/mol
LogP2.33
Rot. Bonds10

About 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 176734218) has the molecular formula C42H48N10O7 and a molecular weight of 804.91 g/mol. Its IUPAC name is 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID176734218
Molecular FormulaC42H48N10O7
Molecular Weight804.91 g/mol
Exact Mass804.37
IUPAC Name2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3C)ccc2n(C)c1=O
InChIInChI=1S/C42H48N10O7/c1-24-22-44-42(47-37(24)45-28-5-8-32-27(19-28)20-34(41(58)48(32)4)59-23-36(54)43-3)51-17-15-49(16-18-51)25(2)26-11-13-50(14-12-26)29-6-7-30-31(21-29)40(57)52(39(30)56)33-9-10-35(53)46-38(33)55/h5-8,19-22,25-26,33H,9-18,23H2,1-4H3,(H,43,54)(H,44,45,47)(H,46,53,55)
InChIKeyHMNPJJDSMGGOJM-UHFFFAOYSA-N
XLogP2.33
TPSA191.41 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 176734218) is 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C(C)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)ncc3C)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is HMNPJJDSMGGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O7/c1-24-22-44-42(47-37(24)45-28-5-8-32-27(19-28)20-34(41(58)48(32)4)59-23-36(54)43-3)51-17-15-49(16-18-51)25(2)26-11-13-50(14-12-26)29-6-7-30-31(21-29)40(57)52(39(30)56)33-9-10-35(53)46-38(33)55/h5-8,19-22,25-26,33H,9-18,23H2,1-4H3,(H,43,54)(H,44,45,47)(H,46,53,55).
What are the key properties of 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 804.91 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-5-methylpyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 176734218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).