N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C57H66N4O5S — CID 25047772

IUPACN-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3OCc3ccccc3)[C@@H](C)N(Cc3ccccc3)[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C57H66N4O5S/c1-39-33-52(65-7)56-47(27-19-29-51(56)64-6)54(39)49-35-44(36-58-31-16-8-9-17-32-59-67(62,63)53-30-20-25-45-46(53)26-18-28-50(45)60(4)5)48-34-40(2)61(37-42-21-12-10-13-22-42)41(3)55(48)57(49)66-38-43-23-14-11-15-24-43/h10-15,18-30,33,35,40-41,58-59H,8-9,16-17,31-32,34,36-38H2,1-7H3/t40-,41-/m1/s1
InChIKeyZGJYLEBGYMWRKV-GYOJGHLZSA-N
MW919.24 g/mol
LogP11.77
Rot. Bonds20

About N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 25047772) has the molecular formula C57H66N4O5S and a molecular weight of 919.24 g/mol. Its IUPAC name is N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID25047772
Molecular FormulaC57H66N4O5S
Molecular Weight919.24 g/mol
Exact Mass918.48
IUPAC NameN-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3OCc3ccccc3)[C@@H](C)N(Cc3ccccc3)[C@H](C)C4)c(C)cc(OC)c12
InChIInChI=1S/C57H66N4O5S/c1-39-33-52(65-7)56-47(27-19-29-51(56)64-6)54(39)49-35-44(36-58-31-16-8-9-17-32-59-67(62,63)53-30-20-25-45-46(53)26-18-28-50(45)60(4)5)48-34-40(2)61(37-42-21-12-10-13-22-42)41(3)55(48)57(49)66-38-43-23-14-11-15-24-43/h10-15,18-30,33,35,40-41,58-59H,8-9,16-17,31-32,34,36-38H2,1-7H3/t40-,41-/m1/s1
InChIKeyZGJYLEBGYMWRKV-GYOJGHLZSA-N
XLogP11.77
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.24
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide with MolForge

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Related Compounds

(2S)-3-[4-[(4-benzoylphenyl)methoxy]phenyl]-2-[3-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]propoxycarbonyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid
CID 23729686
N-[6-[[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 25047773
N-[6-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 53466466
N-[2-[2-[[5-[3-(4-cyclohexylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethoxy]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 53466530
6-(Dimethylamino)-3-(2'-methoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7i)
CID 126842707
6-(Dimethylamino)-3-(2',3',4'-trimethoxyphenyl)-2,3-dihydronaphtho[1,8-de][1,2]thiazine 1,1-dioxide (7n)
CID 126842712
5-(dimethylamino)-N-[6-[4-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
CID 53466379
Dansylpropranolol
CID 133725
5-(dimethylamino)-N-[[3-[2-(2,5-dimethylphenoxy)ethoxy]-4-methylphenyl]methyl]naphthalene-1-sulfonamide
CID 58596783
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58859277
3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929378
3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[7-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929384

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 25047772) is N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is COc1cccc2c(-c3cc(CNCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)c4c(c3OCc3ccccc3)[C@@H](C)N(Cc3ccccc3)[C@H](C)C4)c(C)cc(OC)c12.
What is the InChIKey of N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is ZGJYLEBGYMWRKV-GYOJGHLZSA-N. The full InChI is InChI=1S/C57H66N4O5S/c1-39-33-52(65-7)56-47(27-19-29-51(56)64-6)54(39)49-35-44(36-58-31-16-8-9-17-32-59-67(62,63)53-30-20-25-45-46(53)26-18-28-50(45)60(4)5)48-34-40(2)61(37-42-21-12-10-13-22-42)41(3)55(48)57(49)66-38-43-23-14-11-15-24-43/h10-15,18-30,33,35,40-41,58-59H,8-9,16-17,31-32,34,36-38H2,1-7H3/t40-,41-/m1/s1.
What are the key properties of N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 919.24 g/mol, XLogP of 11.77, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1R,3R)-2-benzyl-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinolin-5-yl]methylamino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 25047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).