1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C60H56N10O4S2 — CID 143452630

About 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 143452630) has the molecular formula C60H56N10O4S2 and a molecular weight of 1045.31 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 143452630
• Molecular Formula: C60H56N10O4S2
• Molecular Weight: 1045.31 g/mol
• Exact Mass: 1044.39
• IUPAC Name: 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc5cccnc5c3)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1
• InChI: InChI=1S/C60H56N10O4S2/c71-75(72,56-23-18-49-32-61-27-25-48(49)30-56)67-35-50-11-4-5-14-59(50)69(37-52-33-62-41-65-52)55(39-67)21-16-44-10-6-12-46(28-44)47-19-24-60-51(29-47)36-68(76(73,74)57-22-17-45-13-7-26-64-58(45)31-57)40-54(20-15-43-8-2-1-3-9-43)70(60)38-53-34-63-42-66-53/h1-14,17-19,22-34,41-42,54-55H,15-16,20-21,35-40H2,(H,62,65)(H,63,66)
• InChIKey: KURLCPKHGIUBCI-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.31
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 143452630) is 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1ccc2cnccc2c1)N1Cc2ccccc2N(Cc2cnc[nH]2)C(CCc2cccc(-c3ccc4c(c3)CN(S(=O)(=O)c3ccc5cccnc5c3)CC(CCc3ccccc3)N4Cc3cnc[nH]3)c2)C1.

What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is KURLCPKHGIUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N10O4S2/c71-75(72,56-23-18-49-32-61-27-25-48(49)30-56)67-35-50-11-4-5-14-59(50)69(37-52-33-62-41-65-52)55(39-67)21-16-44-10-6-12-46(28-44)47-19-24-60-51(29-47)36-68(76(73,74)57-22-17-45-13-7-26-64-58(45)31-57)40-54(20-15-43-8-2-1-3-9-43)70(60)38-53-34-63-42-66-53/h1-14,17-19,22-34,41-42,54-55H,15-16,20-21,35-40H2,(H,62,65)(H,63,66).

What are the key properties of 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?

1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 1045.31 g/mol, XLogP of 10.32, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-imidazol-5-ylmethyl)-7-[3-[2-[1-(1H-imidazol-5-ylmethyl)-4-isoquinolin-6-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]ethyl]phenyl]-2-(2-phenylethyl)-4-quinolin-7-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 143452630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).