[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate

C40H60N6O5 — CID 163102724

IUPAC[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccc(O)c(OC2CCNC(Cc3ccccc3)C2)c1)CC(O)CCC1CCN2CC3CC(C2)CN(CN=C(N)NC1)C3
InChIInChI=1S/C40H60N6O5/c1-28(47)50-36(11-8-30-9-12-38(49)39(19-30)51-37-13-15-42-34(20-37)18-29-5-3-2-4-6-29)21-35(48)10-7-31-14-16-45-23-32-17-33(24-45)26-46(25-32)27-44-40(41)43-22-31/h2-6,9,12,19,31-37,42,48-49H,7-8,10-11,13-18,20-27H2,1H3,(H3,41,43,44)
InChIKeyPWBCVCUEYBQONQ-UHFFFAOYSA-N
MW704.96 g/mol
LogP3.67
Rot. Bonds13

About [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate

[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate (PubChem CID 163102724) has the molecular formula C40H60N6O5 and a molecular weight of 704.96 g/mol. Its IUPAC name is [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate.

Molecular Properties

Compound Name[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
PubChem CID163102724
Molecular FormulaC40H60N6O5
Molecular Weight704.96 g/mol
Exact Mass704.46
IUPAC Name[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate
SMILESCC(=O)OC(CCc1ccc(O)c(OC2CCNC(Cc3ccccc3)C2)c1)CC(O)CCC1CCN2CC3CC(C2)CN(CN=C(N)NC1)C3
InChIInChI=1S/C40H60N6O5/c1-28(47)50-36(11-8-30-9-12-38(49)39(19-30)51-37-13-15-42-34(20-37)18-29-5-3-2-4-6-29)21-35(48)10-7-31-14-16-45-23-32-17-33(24-45)26-46(25-32)27-44-40(41)43-22-31/h2-6,9,12,19,31-37,42,48-49H,7-8,10-11,13-18,20-27H2,1H3,(H3,41,43,44)
InChIKeyPWBCVCUEYBQONQ-UHFFFAOYSA-N
XLogP3.67
TPSA144.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate with MolForge

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Related Compounds

[1-(13-amino-3,12,14,16-tetrazatetracyclo[14.3.1.13,18.05,10]henicos-13-en-8-yl)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)pentan-3-yl] acetate
CID 162836609
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
CID 162825875
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
CID 163134408
4-[3-(4-benzylpiperidin-1-yl)butyl]-2-methoxyphenol;ethane
CID 144539907
[(1R,3R)-1-hydroxy-5-(4-hydroxy-3-piperidin-4-yloxyphenyl)-1-[(1R,3R,4R)-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]cyclohexyl]pentan-3-yl] acetate
CID 162825867
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
[1-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-5-hydroxydecan-3-yl] acetate
CID 162995410

Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate?
The IUPAC name of [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate (CID 163102724) is [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate.
What is the SMILES notation for [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate?
The canonical SMILES for [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate is CC(=O)OC(CCc1ccc(O)c(OC2CCNC(Cc3ccccc3)C2)c1)CC(O)CCC1CCN2CC3CC(C2)CN(CN=C(N)NC1)C3.
What is the InChIKey of [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate?
The InChIKey is PWBCVCUEYBQONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N6O5/c1-28(47)50-36(11-8-30-9-12-38(49)39(19-30)51-37-13-15-42-34(20-37)18-29-5-3-2-4-6-29)21-35(48)10-7-31-14-16-45-23-32-17-33(24-45)26-46(25-32)27-44-40(41)43-22-31/h2-6,9,12,19,31-37,42,48-49H,7-8,10-11,13-18,20-27H2,1H3,(H3,41,43,44).
What are the key properties of [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate?
[7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate has a molecular weight of 704.96 g/mol, XLogP of 3.67, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3,5,7,12-tetrazatricyclo[10.3.1.13,14]heptadec-5-en-9-yl)-1-[3-(2-benzylpiperidin-4-yl)oxy-4-hydroxyphenyl]-5-hydroxyheptan-3-yl] acetate is sourced from PubChem (CID 163102724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).