N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide

C56H58FN9O10 — CID 159485930

About N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide

N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide (PubChem CID 159485930) has the molecular formula C56H58FN9O10 and a molecular weight of 1036.13 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
• PubChem CID: 159485930
• Molecular Formula: C56H58FN9O10
• Molecular Weight: 1036.13 g/mol
• Exact Mass: 1035.43
• IUPAC Name: N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
• SMILES: Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(CCOCCOCCNC(=O)CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O
• InChI: InChI=1S/C56H58FN9O10/c1-62-32-38(40-5-3-7-45(42(40)33-67)65-18-16-36-28-37(34-8-9-34)29-43(57)51(36)55(65)73)30-44(54(62)72)60-47-13-11-39(31-59-47)64-21-19-63(20-22-64)23-25-76-27-26-75-24-17-58-48(68)14-10-35-4-2-6-41-50(35)56(74)66(53(41)71)46-12-15-49(69)61-52(46)70/h2-7,11,13,16,18,28-32,34,46,67H,8-10,12,14-15,17,19-27,33H2,1H3,(H,58,68)(H,59,60)(H,61,69,70)
• InChIKey: LXORLGPBJJFKPK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 226.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.13
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?

The IUPAC name of N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide (CID 159485930) is N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide.

What is the SMILES notation for N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?

The canonical SMILES for N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(CCOCCOCCNC(=O)CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O.

What is the InChIKey of N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?

The InChIKey is LXORLGPBJJFKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58FN9O10/c1-62-32-38(40-5-3-7-45(42(40)33-67)65-18-16-36-28-37(34-8-9-34)29-43(57)51(36)55(65)73)30-44(54(62)72)60-47-13-11-39(31-59-47)64-21-19-63(20-22-64)23-25-76-27-26-75-24-17-58-48(68)14-10-35-4-2-6-41-50(35)56(74)66(53(41)71)46-12-15-49(69)61-52(46)70/h2-7,11,13,16,18,28-32,34,46,67H,8-10,12,14-15,17,19-27,33H2,1H3,(H,58,68)(H,59,60)(H,61,69,70).

What are the key properties of N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?

N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide has a molecular weight of 1036.13 g/mol, XLogP of 4.31, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide is sourced from PubChem (CID 159485930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).