[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol

C61H52N8O2 — CID 91228549

IUPAC[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol
SMILESCC(N)c1ccc(-c2cncc(-c3ncc(-c4cccc(CN)c4)cc3-c3nc(-c4cncc(-c5cccc(CO)c5)c4)cc(-c4cncc(-c5ccc(CN)cc5)c4)c3-c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C61H52N8O2/c1-38(64)43-16-18-45(19-17-43)50-24-55(34-67-30-50)60-57(25-52(35-68-60)47-6-2-4-41(20-47)28-63)61-59(46-14-10-40(36-70)11-15-46)56(53-22-49(29-65-32-53)44-12-8-39(27-62)9-13-44)26-58(69-61)54-23-51(31-66-33-54)48-7-3-5-42(21-48)37-71/h2-26,29-35,38,70-71H,27-28,36-37,62-64H2,1H3
InChIKeyCGZGONSQRNWVAR-UHFFFAOYSA-N
MW929.14 g/mol
LogP11.59
Rot. Bonds14

About [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol

[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol (PubChem CID 91228549) has the molecular formula C61H52N8O2 and a molecular weight of 929.14 g/mol. Its IUPAC name is [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol
PubChem CID91228549
Molecular FormulaC61H52N8O2
Molecular Weight929.14 g/mol
Exact Mass928.42
IUPAC Name[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol
SMILESCC(N)c1ccc(-c2cncc(-c3ncc(-c4cccc(CN)c4)cc3-c3nc(-c4cncc(-c5cccc(CO)c5)c4)cc(-c4cncc(-c5ccc(CN)cc5)c4)c3-c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C61H52N8O2/c1-38(64)43-16-18-45(19-17-43)50-24-55(34-67-30-50)60-57(25-52(35-68-60)47-6-2-4-41(20-47)28-63)61-59(46-14-10-40(36-70)11-15-46)56(53-22-49(29-65-32-53)44-12-8-39(27-62)9-13-44)26-58(69-61)54-23-51(31-66-33-54)48-7-3-5-42(21-48)37-71/h2-26,29-35,38,70-71H,27-28,36-37,62-64H2,1H3
InChIKeyCGZGONSQRNWVAR-UHFFFAOYSA-N
XLogP11.59
TPSA182.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.14
LogP ≤ 511.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol with MolForge

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Related Compounds

(1S,2R,3S)-1-[4-[(1S,2R,3S)-1-hydroxy-3-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propyl]phenyl]-3-phenyl-2-pyridin-2-yl-3-(pyridin-2-ylamino)propan-1-ol
CID 168281332
(S)-[5-ethenyl-1-[[3-[[5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25129577
[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
CID 139352176
[2-fluoro-5-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenyl]methanol;5-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-2-methylaniline;[3-[3-(1H-isoindol-5-yl)-2-pyridinyl]phenyl]methanol;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]-N,N,2-trimethylaniline
CID 157359893
(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;methane
CID 157707913
(R)-[(2R)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol;(S)-[(2S)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol
CID 158338076
(S)-[(2R)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol;(R)-[(2S)-piperidin-2-yl]-[2-[6-(trifluoromethyl)-3-pyridinyl]quinolin-4-yl]methanol
CID 158338077
(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethanol;[(1R)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane;[(1S)-2,2-difluoro-1-(2-fluoro-4-methylphenyl)-1-isocyano-2-[5-(4-methylphenyl)-2-pyridinyl]ethoxy]-trimethylsilane
CID 158976157
(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane
CID 160036254
(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
CID 161036440
1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpiperidin-4-amine;4-tert-butylmorpholine;4-tert-butyl-2-phenylmorpholine;1-tert-butyl-3-phenylpiperidine;1-tert-butylpiperidin-3-ol;1-(1-tert-butylpiperidin-4-yl)-N,N-dimethylmethanamine;2-methyl-N-(3-morpholin-4-ylpropyl)propan-2-amine;2-methyl-N-(3-piperidin-1-ylpropyl)propan-2-amine;1-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)benzene;1-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)benzene;2-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)pyridine;2-[(2-methylpropan-2-yl)oxymethyl]-5-(trifluoromethyl)pyridine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 163742856
1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpiperidin-4-amine;4-tert-butylmorpholine;4-tert-butyl-2-phenylmorpholine;1-tert-butyl-3-phenylpiperidine;1-tert-butylpiperidin-3-ol;1-(1-tert-butylpiperidin-4-yl)-N,N-dimethylmethanamine;2-methyl-N-(3-morpholin-4-ylpropyl)propan-2-amine;2-methyl-N-(3-piperidin-1-ylpropyl)propan-2-amine;1-[(2-methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)benzene;1-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)benzene;2-[(2-methylpropan-2-yl)oxymethyl]-5-(trifluoromethyl)pyridine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 163803537

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol?
The IUPAC name of [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol (CID 91228549) is [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol?
The canonical SMILES for [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol is CC(N)c1ccc(-c2cncc(-c3ncc(-c4cccc(CN)c4)cc3-c3nc(-c4cncc(-c5cccc(CO)c5)c4)cc(-c4cncc(-c5ccc(CN)cc5)c4)c3-c3ccc(CO)cc3)c2)cc1.
What is the InChIKey of [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol?
The InChIKey is CGZGONSQRNWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N8O2/c1-38(64)43-16-18-45(19-17-43)50-24-55(34-67-30-50)60-57(25-52(35-68-60)47-6-2-4-41(20-47)28-63)61-59(46-14-10-40(36-70)11-15-46)56(53-22-49(29-65-32-53)44-12-8-39(27-62)9-13-44)26-58(69-61)54-23-51(31-66-33-54)48-7-3-5-42(21-48)37-71/h2-26,29-35,38,70-71H,27-28,36-37,62-64H2,1H3.
What are the key properties of [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol?
[4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol has a molecular weight of 929.14 g/mol, XLogP of 11.59, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[5-[4-(1-aminoethyl)phenyl]-3-pyridinyl]-5-[3-(aminomethyl)phenyl]-3-pyridinyl]-4-[5-[4-(aminomethyl)phenyl]-3-pyridinyl]-6-[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-3-pyridinyl]phenyl]methanol is sourced from PubChem (CID 91228549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).