1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide

C80H76N10O7S2 — CID 159594939

IUPAC1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1.COc1ccc(CN(Cc2ccccc2)c2nc(C(N)=O)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C40H39N5O4S.C40H37N5O3S/c1-40(2,3)44-50(47,48)32-22-30(23-42-24-32)35-34-17-11-16-33(29-14-9-6-10-15-29)36(34)39(43-37(35)38(41)46)45(25-27-12-7-5-8-13-27)26-28-18-20-31(49-4)21-19-28;1-40(2,3)44-49(46,47)33-22-31(24-42-25-33)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-32(48-4)21-19-29/h5-24,44H,25-26H2,1-4H3,(H2,41,46);5-22,24-25,44H,26-27H2,1-4H3
InChIKeyMKSFZYGOPWDDIF-UHFFFAOYSA-N
MW1353.68 g/mol
LogP15.48
Rot. Bonds21

About 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide

1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide (PubChem CID 159594939) has the molecular formula C80H76N10O7S2 and a molecular weight of 1353.68 g/mol. Its IUPAC name is 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide
PubChem CID159594939
Molecular FormulaC80H76N10O7S2
Molecular Weight1353.68 g/mol
Exact Mass1352.53
IUPAC Name1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide
SMILESCOc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1.COc1ccc(CN(Cc2ccccc2)c2nc(C(N)=O)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C40H39N5O4S.C40H37N5O3S/c1-40(2,3)44-50(47,48)32-22-30(23-42-24-32)35-34-17-11-16-33(29-14-9-6-10-15-29)36(34)39(43-37(35)38(41)46)45(25-27-12-7-5-8-13-27)26-28-18-20-31(49-4)21-19-28;1-40(2,3)44-49(46,47)33-22-31(24-42-25-33)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-32(48-4)21-19-29/h5-24,44H,25-26H2,1-4H3,(H2,41,46);5-22,24-25,44H,26-27H2,1-4H3
InChIKeyMKSFZYGOPWDDIF-UHFFFAOYSA-N
XLogP15.48
TPSA235.72 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.68
LogP ≤ 515.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide with MolForge

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Related Compounds

1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol
CID 144706483
N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
CID 144706485
N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 90425335
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 158818478
5-[4-[(2-methoxyphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide
CID 86267259
5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide
CID 90424252
3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68518194
N-tert-butyl-5-(4-oxo-3H-quinazolin-2-yl)pyridine-3-sulfonamide
CID 146161376
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
CID 58767464
1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile
CID 11198873
N-tert-butyl-7-methoxynaphthalene-1-sulfonamide
CID 14121039

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide?
The IUPAC name of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide (CID 159594939) is 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide.
What is the SMILES notation for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide?
The canonical SMILES for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide is COc1ccc(CN(Cc2ccccc2)c2nc(C#N)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1.COc1ccc(CN(Cc2ccccc2)c2nc(C(N)=O)c(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)c3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide?
The InChIKey is MKSFZYGOPWDDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O4S.C40H37N5O3S/c1-40(2,3)44-50(47,48)32-22-30(23-42-24-32)35-34-17-11-16-33(29-14-9-6-10-15-29)36(34)39(43-37(35)38(41)46)45(25-27-12-7-5-8-13-27)26-28-18-20-31(49-4)21-19-28;1-40(2,3)44-49(46,47)33-22-31(24-42-25-33)37-35-17-11-16-34(30-14-9-6-10-15-30)38(35)39(43-36(37)23-41)45(26-28-12-7-5-8-13-28)27-29-18-20-32(48-4)21-19-29/h5-24,44H,25-26H2,1-4H3,(H2,41,46);5-22,24-25,44H,26-27H2,1-4H3.
What are the key properties of 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide?
1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide has a molecular weight of 1353.68 g/mol, XLogP of 15.48, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide is sourced from PubChem (CID 159594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).