4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

C49H53N9O10 — CID 155781624

About 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide

4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (PubChem CID 155781624) has the molecular formula C49H53N9O10 and a molecular weight of 928.02 g/mol. Its IUPAC name is 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 155781624
• Molecular Formula: C49H53N9O10
• Molecular Weight: 928.02 g/mol
• Exact Mass: 927.39
• IUPAC Name: 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCOCCOCCOc4cc5c6c(cccc6c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C49H53N9O10/c1-49(2)41-36(27-57(49)48(65)51-37(28-56(3)4)29-9-6-5-7-10-29)42(55-54-41)53-44(61)31-15-13-30(14-16-31)43(60)50-19-20-66-21-22-67-23-24-68-33-25-32-11-8-12-34-40(32)35(26-33)47(64)58(46(34)63)38-17-18-39(59)52-45(38)62/h5-16,25-26,37-38H,17-24,27-28H2,1-4H3,(H,50,60)(H,51,65)(H,52,59,62)(H2,53,54,55,61)/t37-,38?/m1/s1
• InChIKey: VRYHYMPXFJSEML-MLPLAHBKSA-N
• XLogP: 4.12
• TPSA: 233.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.02
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide (CID 155781624) is 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCOCCOCCOc4cc5c6c(cccc6c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

The InChIKey is VRYHYMPXFJSEML-MLPLAHBKSA-N. The full InChI is InChI=1S/C49H53N9O10/c1-49(2)41-36(27-57(49)48(65)51-37(28-56(3)4)29-9-6-5-7-10-29)42(55-54-41)53-44(61)31-15-13-30(14-16-31)43(60)50-19-20-66-21-22-67-23-24-68-33-25-32-11-8-12-34-40(32)35(26-33)47(64)58(46(34)63)38-17-18-39(59)52-45(38)62/h5-16,25-26,37-38H,17-24,27-28H2,1-4H3,(H,50,60)(H,51,65)(H,52,59,62)(H2,53,54,55,61)/t37-,38?/m1/s1.

What are the key properties of 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide?

4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide has a molecular weight of 928.02 g/mol, XLogP of 4.12, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 155781624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).