4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one

C39H47NO6 — CID 162855603

IUPAC4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
SMILESCCNCC1CCCC(c2ccc(O)c(O)c2)(C2CC#CC(Cc3ccccc3)C(c3ccc(O)c(OC)c3)CC(=O)CC2O)C1
InChIInChI=1S/C39H47NO6/c1-3-40-25-27-11-8-18-39(24-27,30-15-17-34(42)37(45)21-30)33-13-7-12-28(19-26-9-5-4-6-10-26)32(22-31(41)23-36(33)44)29-14-16-35(43)38(20-29)46-2/h4-6,9-10,14-17,20-21,27-28,32-33,36,40,42-45H,3,8,11,13,18-19,22-25H2,1-2H3
InChIKeyQCHVUFIYKSUOJM-UHFFFAOYSA-N
MW625.81 g/mol
LogP6.23
Rot. Bonds9

About 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one

4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one (PubChem CID 162855603) has the molecular formula C39H47NO6 and a molecular weight of 625.81 g/mol. Its IUPAC name is 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one.

Molecular Properties

Compound Name4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
PubChem CID162855603
Molecular FormulaC39H47NO6
Molecular Weight625.81 g/mol
Exact Mass625.34
IUPAC Name4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one
SMILESCCNCC1CCCC(c2ccc(O)c(O)c2)(C2CC#CC(Cc3ccccc3)C(c3ccc(O)c(OC)c3)CC(=O)CC2O)C1
InChIInChI=1S/C39H47NO6/c1-3-40-25-27-11-8-18-39(24-27,30-15-17-34(42)37(45)21-30)33-13-7-12-28(19-26-9-5-4-6-10-26)32(22-31(41)23-36(33)44)29-14-16-35(43)38(20-29)46-2/h4-6,9-10,14-17,20-21,27-28,32-33,36,40,42-45H,3,8,11,13,18-19,22-25H2,1-2H3
InChIKeyQCHVUFIYKSUOJM-UHFFFAOYSA-N
XLogP6.23
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6S,10S,11S,15S)-6-benzyl-11-(3,4-dihydroxyphenyl)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)tricyclo[8.7.0.011,15]heptadec-7-yn-3-one
CID 162836970
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-2-hydroxycyclohexyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162864138
(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162831607
(1R,10S,14S,17R,20S,21R,25S,26R)-20-benzyl-4,5,25-trihydroxy-21-(4-hydroxy-3-methoxyphenyl)-15-azapentacyclo[12.12.0.01,10.02,7.017,26]hexacosa-2,4,6-trien-18-yn-23-one
CID 163101696
1-[1-(3,4-dihydroxyphenyl)-3-(methylaminomethyl)cyclohexyl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-phenyloctan-4-one
CID 163099968
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
(1R,4R,7R,10S,11R,15S,16R,17R,24S,25R,29R,32R)-10-benzyl-15,20,21-trihydroxy-11-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]-31-(3-hydroxypropyl)-5-azaoctacyclo[22.7.2.11,25.04,17.07,16.017,32.018,23.025,29]tetratriaconta-18,20,22,30-tetraen-8-yn-13-one
CID 163063469
4-[(1S,2R)-2-aminocyclohexyl]-2-methoxyphenol
CID 58785260
benzyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092195
(4S)-N-benzyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7393809
N-[[2-(3,4-dimethoxyphenyl)cyclohexyl]methyl]ethanamine
CID 81026742
2-methoxy-4-[2-(methylaminomethyl)cyclopropyl]phenol
CID 82228517

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one?
The IUPAC name of 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one (CID 162855603) is 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one.
What is the SMILES notation for 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one?
The canonical SMILES for 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one is CCNCC1CCCC(c2ccc(O)c(O)c2)(C2CC#CC(Cc3ccccc3)C(c3ccc(O)c(OC)c3)CC(=O)CC2O)C1.
What is the InChIKey of 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one?
The InChIKey is QCHVUFIYKSUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO6/c1-3-40-25-27-11-8-18-39(24-27,30-15-17-34(42)37(45)21-30)33-13-7-12-28(19-26-9-5-4-6-10-26)32(22-31(41)23-36(33)44)29-14-16-35(43)38(20-29)46-2/h4-6,9-10,14-17,20-21,27-28,32-33,36,40,42-45H,3,8,11,13,18-19,22-25H2,1-2H3.
What are the key properties of 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one?
4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one has a molecular weight of 625.81 g/mol, XLogP of 6.23, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-[1-(3,4-dihydroxyphenyl)-3-(ethylaminomethyl)cyclohexyl]-9-hydroxy-3-(4-hydroxy-3-methoxyphenyl)cyclodec-5-yn-1-one is sourced from PubChem (CID 162855603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).