[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate

C36H49N3O5 — CID 163182202

IUPAC[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
SMILESCC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)CC1=C(CC2(c3ccnc(N)c3)CCCCC2)CN=C1
InChIInChI=1S/C36H49N3O5/c1-4-26(9-12-32(44-25(2)40)21-31(41)11-8-27-10-13-33(42)34(19-27)43-3)18-28-23-38-24-29(28)22-36(15-6-5-7-16-36)30-14-17-39-35(37)20-30/h10,13-14,17,19-20,23,26,32,42H,4-9,11-12,15-16,18,21-22,24H2,1-3H3,(H2,37,39)/t26-,32-/m1/s1
InChIKeyZNUGPNDPOMNILG-HVIPQOSHSA-N
MW603.80 g/mol
LogP7.07
Rot. Bonds16

About [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate

[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate (PubChem CID 163182202) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate.

Molecular Properties

Compound Name[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
PubChem CID163182202
Molecular FormulaC36H49N3O5
Molecular Weight603.80 g/mol
Exact Mass603.37
IUPAC Name[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
SMILESCC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)CC1=C(CC2(c3ccnc(N)c3)CCCCC2)CN=C1
InChIInChI=1S/C36H49N3O5/c1-4-26(9-12-32(44-25(2)40)21-31(41)11-8-27-10-13-33(42)34(19-27)43-3)18-28-23-38-24-29(28)22-36(15-6-5-7-16-36)30-14-17-39-35(37)20-30/h10,13-14,17,19-20,23,26,32,42H,4-9,11-12,15-16,18,21-22,24H2,1-3H3,(H2,37,39)/t26-,32-/m1/s1
InChIKeyZNUGPNDPOMNILG-HVIPQOSHSA-N
XLogP7.07
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate with MolForge

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Related Compounds

[(5R,8R)-8-[[4-[[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]methyl]-1H-pyrrol-3-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163142463
[8-[[4-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-1H-pyrrol-3-yl]methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-3-oxodecan-5-yl] acetate
CID 163131204
[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-6-(2H-pyrrol-4-ylmethyl)decan-5-yl] acetate
CID 163127030
[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163082306
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116
(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(4R,5R)-4-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162794005
[(3R,7R)-7-[(1R,3S)-3-(2-hydroxyethyl)cyclohexyl]-1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptan-3-yl] acetate
CID 163019091
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270

Frequently Asked Questions

What is the IUPAC name of [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?
The IUPAC name of [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate (CID 163182202) is [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate.
What is the SMILES notation for [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?
The canonical SMILES for [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate is CC[C@H](CC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC(C)=O)CC1=C(CC2(c3ccnc(N)c3)CCCCC2)CN=C1.
What is the InChIKey of [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?
The InChIKey is ZNUGPNDPOMNILG-HVIPQOSHSA-N. The full InChI is InChI=1S/C36H49N3O5/c1-4-26(9-12-32(44-25(2)40)21-31(41)11-8-27-10-13-33(42)34(19-27)43-3)18-28-23-38-24-29(28)22-36(15-6-5-7-16-36)30-14-17-39-35(37)20-30/h10,13-14,17,19-20,23,26,32,42H,4-9,11-12,15-16,18,21-22,24H2,1-3H3,(H2,37,39)/t26-,32-/m1/s1.
What are the key properties of [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate?
[(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate has a molecular weight of 603.80 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-8-[[3-[[1-(2-amino-4-pyridinyl)cyclohexyl]methyl]-2H-pyrrol-4-yl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-3-oxodecan-5-yl] acetate is sourced from PubChem (CID 163182202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).