1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide

C49H73IN10O4 — CID 166885678

About 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide

1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide (PubChem CID 166885678) has the molecular formula C49H73IN10O4 and a molecular weight of 993.09 g/mol. Its IUPAC name is 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide
• PubChem CID: 166885678
• Molecular Formula: C49H73IN10O4
• Molecular Weight: 993.09 g/mol
• Exact Mass: 992.49
• IUPAC Name: 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide
• SMILES: [H]/N=N/c1ccc(N2CCC(C(=O)NCCCCCCN3CCN(C4CCC[C@H](C5CN(Cc6c(C)cccc6I)C[C@@H]5N(C)C)CC4)CC3)CC2)cc1C(=O)NC1CCC(=O)NC1=O
• InChI: InChI=1S/C49H73IN10O4/c1-34-10-8-13-42(50)40(34)31-58-32-41(45(33-58)56(2)3)35-11-9-12-37(15-14-35)60-28-26-57(27-29-60)23-7-5-4-6-22-52-47(62)36-20-24-59(25-21-36)38-16-17-43(55-51)39(30-38)48(63)53-44-18-19-46(61)54-49(44)64/h8,10,13,16-17,30,35-37,41,44-45,51H,4-7,9,11-12,14-15,18-29,31-33H2,1-3H3,(H,52,62)(H,53,63)(H,54,61,64)/b55-51+/t35-,37?,41?,44?,45-/m0/s1
• InChIKey: OOQQIJDLKUVCCB-OOAHUBQWSA-N
• XLogP: 6.32
• TPSA: 156.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.09
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide (CID 166885678) is 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide is [H]/N=N/c1ccc(N2CCC(C(=O)NCCCCCCN3CCN(C4CCC[C@H](C5CN(Cc6c(C)cccc6I)C[C@@H]5N(C)C)CC4)CC3)CC2)cc1C(=O)NC1CCC(=O)NC1=O.

What is the InChIKey of 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide?

The InChIKey is OOQQIJDLKUVCCB-OOAHUBQWSA-N. The full InChI is InChI=1S/C49H73IN10O4/c1-34-10-8-13-42(50)40(34)31-58-32-41(45(33-58)56(2)3)35-11-9-12-37(15-14-35)60-28-26-57(27-29-60)23-7-5-4-6-22-52-47(62)36-20-24-59(25-21-36)38-16-17-43(55-51)39(30-38)48(63)53-44-18-19-46(61)54-49(44)64/h8,10,13,16-17,30,35-37,41,44-45,51H,4-7,9,11-12,14-15,18-29,31-33H2,1-3H3,(H,52,62)(H,53,63)(H,54,61,64)/b55-51+/t35-,37?,41?,44?,45-/m0/s1.

What are the key properties of 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide?

1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide has a molecular weight of 993.09 g/mol, XLogP of 6.32, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-diazenyl-3-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]-N-[6-[4-[(4S)-4-[(4R)-4-(dimethylamino)-1-[(2-iodo-6-methylphenyl)methyl]pyrrolidin-3-yl]cycloheptyl]piperazin-1-yl]hexyl]piperidine-4-carboxamide is sourced from PubChem (CID 166885678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).