3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C42H35ClIN8O5- — CID 158604950

About 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 158604950) has the molecular formula C42H35ClIN8O5- and a molecular weight of 894.15 g/mol. Its IUPAC name is 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 158604950
• Molecular Formula: C42H35ClIN8O5-
• Molecular Weight: 894.15 g/mol
• Exact Mass: 893.15
• IUPAC Name: 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: CN1C(=O)C(Cc2ccc(-c3cn([I-]Oc4ccc5c(c4)C(=O)NC(Cc4ccc(-c6ccncc6N)cc4)C(=O)N5C)cn3)cc2)NC(=O)c2cc(Cl)ccc21
• InChI: InChI=1S/C42H35ClIN8O5/c1-50-37-13-11-28(43)19-31(37)39(53)48-34(41(50)55)18-25-5-9-27(10-6-25)36-22-52(23-47-36)44-57-29-12-14-38-32(20-29)40(54)49-35(42(56)51(38)2)17-24-3-7-26(8-4-24)30-15-16-46-21-33(30)45/h3-16,19-23,34-35H,17-18,45H2,1-2H3,(H,48,53)(H,49,54)/q-1
• InChIKey: STPUIGXBVZBIAM-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 164.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	894.15
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 158604950) is 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc(-c3cn([I-]Oc4ccc5c(c4)C(=O)NC(Cc4ccc(-c6ccncc6N)cc4)C(=O)N5C)cn3)cc2)NC(=O)c2cc(Cl)ccc21.

What is the InChIKey of 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is STPUIGXBVZBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClIN8O5/c1-50-37-13-11-28(43)19-31(37)39(53)48-34(41(50)55)18-25-5-9-27(10-6-25)36-22-52(23-47-36)44-57-29-12-14-38-32(20-29)40(54)49-35(42(56)51(38)2)17-24-3-7-26(8-4-24)30-15-16-46-21-33(30)45/h3-16,19-23,34-35H,17-18,45H2,1-2H3,(H,48,53)(H,49,54)/q-1.

What are the key properties of 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 894.15 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-amino-4-pyridinyl)phenyl]methyl]-7-[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]imidazol-1-yl]iodanuidyloxy-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 158604950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).