N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine

C55H56N10O2S2 — CID 145471245

About N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 145471245) has the molecular formula C55H56N10O2S2 and a molecular weight of 953.25 g/mol. Its IUPAC name is N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 145471245
• Molecular Formula: C55H56N10O2S2
• Molecular Weight: 953.25 g/mol
• Exact Mass: 952.40
• IUPAC Name: N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: O=S(=O)(c1ccc(CN(Cc2ncc[nH]2)C2CCCc3ccc(-c4ccc5c(c4)CN(Sc4ccc(CN(Cc6ccccn6)Cc6ncc[nH]6)cc4)CC5)nc32)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C55H56N10O2S2/c66-69(67,65-31-24-42-6-1-2-7-46(42)36-65)50-20-13-41(14-21-50)34-63(39-54-59-28-29-60-54)52-10-5-8-44-17-22-51(61-55(44)52)45-16-15-43-23-30-64(35-47(43)32-45)68-49-18-11-40(12-19-49)33-62(38-53-57-26-27-58-53)37-48-9-3-4-25-56-48/h1-4,6-7,9,11-22,25-29,32,52H,5,8,10,23-24,30-31,33-39H2,(H,57,58)(H,59,60)
• InChIKey: RDLRIVGOGANMAU-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.25
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 145471245) is N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine is O=S(=O)(c1ccc(CN(Cc2ncc[nH]2)C2CCCc3ccc(-c4ccc5c(c4)CN(Sc4ccc(CN(Cc6ccccn6)Cc6ncc[nH]6)cc4)CC5)nc32)cc1)N1CCc2ccccc2C1.

What is the InChIKey of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is RDLRIVGOGANMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N10O2S2/c66-69(67,65-31-24-42-6-1-2-7-46(42)36-65)50-20-13-41(14-21-50)34-63(39-54-59-28-29-60-54)52-10-5-8-44-17-22-51(61-55(44)52)45-16-15-43-23-30-64(35-47(43)32-45)68-49-18-11-40(12-19-49)33-62(38-53-57-26-27-58-53)37-48-9-3-4-25-56-48/h1-4,6-7,9,11-22,25-29,32,52H,5,8,10,23-24,30-31,33-39H2,(H,57,58)(H,59,60).

What are the key properties of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 953.25 g/mol, XLogP of 9.68, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-2-[2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 145471245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).