N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

C47H59FN8O5 — CID 154675383

About N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (PubChem CID 154675383) has the molecular formula C47H59FN8O5 and a molecular weight of 835.04 g/mol. Its IUPAC name is N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
• PubChem CID: 154675383
• Molecular Formula: C47H59FN8O5
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.46
• IUPAC Name: N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
• SMILES: Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1
• InChI: InChI=1S/C47H59FN8O5/c1-31-7-6-8-40(48)38(31)28-53-29-39(42(30-53)51(2)3)32-9-11-34(12-10-32)55-25-23-52(24-26-55)20-5-4-19-49-44(58)33-17-21-54(22-18-33)35-13-14-36-37(27-35)47(61)56(46(36)60)41-15-16-43(57)50-45(41)59/h6-14,27,33,39,41-42H,4-5,15-26,28-30H2,1-3H3,(H,49,58)(H,50,57,59)/t39-,41?,42+/m1/s1
• InChIKey: KKLSSLRWHWYDLI-LQOQTFSPSA-N
• XLogP: 4.00
• TPSA: 128.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (CID 154675383) is N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(CCCCNC(=O)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)[C@@H](N(C)C)C1.

What is the InChIKey of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

The InChIKey is KKLSSLRWHWYDLI-LQOQTFSPSA-N. The full InChI is InChI=1S/C47H59FN8O5/c1-31-7-6-8-40(48)38(31)28-53-29-39(42(30-53)51(2)3)32-9-11-34(12-10-32)55-25-23-52(24-26-55)20-5-4-19-49-44(58)33-17-21-54(22-18-33)35-13-14-36-37(27-35)47(61)56(46(36)60)41-15-16-43(57)50-45(41)59/h6-14,27,33,39,41-42H,4-5,15-26,28-30H2,1-3H3,(H,49,58)(H,50,57,59)/t39-,41?,42+/m1/s1.

What are the key properties of N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?

N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]butyl]-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154675383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).