2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C39H42ClN9O8 — CID 166077845

About 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 166077845) has the molecular formula C39H42ClN9O8 and a molecular weight of 800.27 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 166077845
• Molecular Formula: C39H42ClN9O8
• Molecular Weight: 800.27 g/mol
• Exact Mass: 799.28
• IUPAC Name: 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(CCN(C)C)c1=O
• InChI: InChI=1S/C39H42ClN9O8/c1-41-32(51)21-57-30-17-23-16-24(9-10-27(23)48(37(30)54)15-14-46(2)3)43-34-26(40)18-42-39(45-34)47-13-5-6-22(19-47)20-56-29-8-4-7-25-33(29)38(55)49(36(25)53)28-11-12-31(50)44-35(28)52/h4,7-10,16-18,22,28H,5-6,11-15,19-21H2,1-3H3,(H,41,51)(H,42,43,45)(H,44,50,52)/t22-,28?/m0/s1
• InChIKey: SBZFMJAYFVUYFQ-XYXHBKGXSA-N
• XLogP: 2.57
• TPSA: 197.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.27
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 166077845) is 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC[C@H](COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)ncc3Cl)ccc2n(CCN(C)C)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is SBZFMJAYFVUYFQ-XYXHBKGXSA-N. The full InChI is InChI=1S/C39H42ClN9O8/c1-41-32(51)21-57-30-17-23-16-24(9-10-27(23)48(37(30)54)15-14-46(2)3)43-34-26(40)18-42-39(45-34)47-13-5-6-22(19-47)20-56-29-8-4-7-25-33(29)38(55)49(36(25)53)28-11-12-31(50)44-35(28)52/h4,7-10,16-18,22,28H,5-6,11-15,19-21H2,1-3H3,(H,41,51)(H,42,43,45)(H,44,50,52)/t22-,28?/m0/s1.

What are the key properties of 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 800.27 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-2-[(3S)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 166077845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).