bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate

C54H64N4O10 — CID 88603112

IUPACbis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2OC(=O)/C=C/C(=O)OC1c2c(OC)ccc(OC)c2CCN1CC1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C54H64N4O10/c1-35-9-7-11-39(31-35)51(61)55-25-19-37(20-26-55)33-57-29-23-41-43(63-3)13-15-45(65-5)49(41)53(57)67-47(59)17-18-48(60)68-54-50-42(44(64-4)14-16-46(50)66-6)24-30-58(54)34-38-21-27-56(28-22-38)52(62)40-12-8-10-36(2)32-40/h7-18,31-32,37-38,53-54H,19-30,33-34H2,1-6H3/b18-17+
InChIKeyRGFSAAUUXPHONO-ISLYRVAYSA-N
MW929.12 g/mol
LogP7.50
Rot. Bonds14

About bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate

bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate (PubChem CID 88603112) has the molecular formula C54H64N4O10 and a molecular weight of 929.12 g/mol. Its IUPAC name is bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate
PubChem CID88603112
Molecular FormulaC54H64N4O10
Molecular Weight929.12 g/mol
Exact Mass928.46
IUPAC Namebis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate
SMILESCOc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2OC(=O)/C=C/C(=O)OC1c2c(OC)ccc(OC)c2CCN1CC1CCN(C(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C54H64N4O10/c1-35-9-7-11-39(31-35)51(61)55-25-19-37(20-26-55)33-57-29-23-41-43(63-3)13-15-45(65-5)49(41)53(57)67-47(59)17-18-48(60)68-54-50-42(44(64-4)14-16-46(50)66-6)24-30-58(54)34-38-21-27-56(28-22-38)52(62)40-12-8-10-36(2)32-40/h7-18,31-32,37-38,53-54H,19-30,33-34H2,1-6H3/b18-17+
InChIKeyRGFSAAUUXPHONO-ISLYRVAYSA-N
XLogP7.50
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.12
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 14577396
[(9aS)-6-[4-[3-(dimethylamino)propoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 157079776
[(9aS)-6-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone;[(9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 160417151
3-(2,5-dimethoxyphenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;(2,3-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone;(2,4-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone;(2,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone;(3,4-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone;(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone;1-[(E)-5-methyl-2-phenylhex-2-enyl]-4-propan-2-ylpiperidine;1-[(E)-4-methyl-2-phenylpent-2-enyl]-4-propan-2-ylpiperidine;2-phenylmethoxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone;3-phenyl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 160668870
[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-ethoxyphenyl)methanone
CID 10455814
[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 14577410
(E)-but-2-enedioic acid;[4-[(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 14577397
5-[18-[5-(2-Methylprop-2-enoyloxy)pentyl]-6,8,17,19-tetraoxo-11,22-diphenoxy-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]pentyl 2-methylprop-2-enoate
CID 20723708
2,4-Bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid
CID 57237141
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69425485
3-[[2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69425611
3-[[2-[2-[Benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(2,5-dimethoxyphenyl)ethyl]amino]propanoic acid
CID 69426192

Frequently Asked Questions

What is the IUPAC name of bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate (CID 88603112) is bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate is COc1ccc(OC)c2c1CCN(CC1CCN(C(=O)c3cccc(C)c3)CC1)C2OC(=O)/C=C/C(=O)OC1c2c(OC)ccc(OC)c2CCN1CC1CCN(C(=O)c2cccc(C)c2)CC1.
What is the InChIKey of bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate?
The InChIKey is RGFSAAUUXPHONO-ISLYRVAYSA-N. The full InChI is InChI=1S/C54H64N4O10/c1-35-9-7-11-39(31-35)51(61)55-25-19-37(20-26-55)33-57-29-23-41-43(63-3)13-15-45(65-5)49(41)53(57)67-47(59)17-18-48(60)68-54-50-42(44(64-4)14-16-46(50)66-6)24-30-58(54)34-38-21-27-56(28-22-38)52(62)40-12-8-10-36(2)32-40/h7-18,31-32,37-38,53-54H,19-30,33-34H2,1-6H3/b18-17+.
What are the key properties of bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate?
bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate has a molecular weight of 929.12 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5,8-dimethoxy-2-[[1-(3-methylbenzoyl)piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinolin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 88603112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).