N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C49H57N5O6 — CID 140837400

IUPACN-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
SMILESCOc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H57N5O6/c1-53(2)43-24-22-42(23-25-43)52-51-41-20-14-37(15-21-41)47(57)50-32-10-6-9-13-46(56)54-33-30-48(35-55,31-34-54)36-60-49(38-11-7-5-8-12-38,39-16-26-44(58-3)27-17-39)40-18-28-45(59-4)29-19-40/h5,7-8,11-12,14-29,55H,6,9-10,13,30-36H2,1-4H3,(H,50,57)/b52-51+
InChIKeyLOMXKOBKFMVZLX-WYYOLBRMSA-N
MW812.02 g/mol
LogP9.09
Rot. Bonds19

About N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 140837400) has the molecular formula C49H57N5O6 and a molecular weight of 812.02 g/mol. Its IUPAC name is N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

Compound NameN-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
PubChem CID140837400
Molecular FormulaC49H57N5O6
Molecular Weight812.02 g/mol
Exact Mass811.43
IUPAC NameN-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
SMILESCOc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H57N5O6/c1-53(2)43-24-22-42(23-25-43)52-51-41-20-14-37(15-21-41)47(57)50-32-10-6-9-13-46(56)54-33-30-48(35-55,31-34-54)36-60-49(38-11-7-5-8-12-38,39-16-26-44(58-3)27-17-39)40-18-28-45(59-4)29-19-40/h5,7-8,11-12,14-29,55H,6,9-10,13,30-36H2,1-4H3,(H,50,57)/b52-51+
InChIKeyLOMXKOBKFMVZLX-WYYOLBRMSA-N
XLogP9.09
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.02
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837463
[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837446
[5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837385
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
CID 140837318
4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
CID 140837393
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
CID 176754703
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-[6-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-6-oxohexyl]benzamide
CID 108734929
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(4-methoxy-N-(4-methoxyphenyl)anilino)benzamide
CID 53340782
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(dimethylamino)-N-[6-(methylamino)-6-oxohexyl]benzamide
CID 10039928

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
The IUPAC name of N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 140837400) is N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.
What is the SMILES notation for N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
The canonical SMILES for N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is COc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
The InChIKey is LOMXKOBKFMVZLX-WYYOLBRMSA-N. The full InChI is InChI=1S/C49H57N5O6/c1-53(2)43-24-22-42(23-25-43)52-51-41-20-14-37(15-21-41)47(57)50-32-10-6-9-13-46(56)54-33-30-48(35-55,31-34-54)36-60-49(38-11-7-5-8-12-38,39-16-26-44(58-3)27-17-39)40-18-28-45(59-4)29-19-40/h5,7-8,11-12,14-29,55H,6,9-10,13,30-36H2,1-4H3,(H,50,57)/b52-51+.
What are the key properties of N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?
N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 812.02 g/mol, XLogP of 9.09, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 140837400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).