N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide

C44H57FN10O6 — CID 154675598

About N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide

N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide (PubChem CID 154675598) has the molecular formula C44H57FN10O6 and a molecular weight of 841.00 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide
• PubChem CID: 154675598
• Molecular Formula: C44H57FN10O6
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.44
• IUPAC Name: N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCOCCOCCNC(=O)CNc4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C44H57FN10O6/c1-30-5-4-6-37(45)35(30)27-53-28-36(40(29-53)51(2)3)31-7-10-33(11-8-31)54-18-16-52(17-19-54)20-22-61-24-23-60-21-15-46-42(57)26-47-32-9-12-38-34(25-32)44(59)55(50-49-38)39-13-14-41(56)48-43(39)58/h4-12,25,36,39-40,47H,13-24,26-29H2,1-3H3,(H,46,57)(H,48,56,58)/t36-,39?,40+/m1/s1
• InChIKey: ZGDOEBFFODKJNP-JFLJJFJHSA-N
• XLogP: 2.13
• TPSA: 166.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide?

The IUPAC name of N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide (CID 154675598) is N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide?

The canonical SMILES for N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCOCCOCCNC(=O)CNc4ccc5nnn(C6CCC(=O)NC6=O)c(=O)c5c4)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide?

The InChIKey is ZGDOEBFFODKJNP-JFLJJFJHSA-N. The full InChI is InChI=1S/C44H57FN10O6/c1-30-5-4-6-37(45)35(30)27-53-28-36(40(29-53)51(2)3)31-7-10-33(11-8-31)54-18-16-52(17-19-54)20-22-61-24-23-60-21-15-46-42(57)26-47-32-9-12-38-34(25-32)44(59)55(50-49-38)39-13-14-41(56)48-43(39)58/h4-12,25,36,39-40,47H,13-24,26-29H2,1-3H3,(H,46,57)(H,48,56,58)/t36-,39?,40+/m1/s1.

What are the key properties of N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide?

N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide has a molecular weight of 841.00 g/mol, XLogP of 2.13, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide is sourced from PubChem (CID 154675598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).