[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate

C31H48N2O8 — CID 3872045

IUPAC[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC2CCC3(C)C(CC(=O)N4CCC(C)CC4)C(O)CCC3C2(C)CO)cc(OC)c1OC
InChIInChI=1S/C31H48N2O8/c1-19-10-13-33(14-11-19)27(36)17-21-22(35)7-8-25-30(21,2)12-9-26(31(25,3)18-34)41-29(37)32-20-15-23(38-4)28(40-6)24(16-20)39-5/h15-16,19,21-22,25-26,34-35H,7-14,17-18H2,1-6H3,(H,32,37)
InChIKeyUYJOSLMCNWGIST-UHFFFAOYSA-N
MW576.73 g/mol
LogP4.46
Rot. Bonds8

About [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate

[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 3872045) has the molecular formula C31H48N2O8 and a molecular weight of 576.73 g/mol. Its IUPAC name is [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID3872045
Molecular FormulaC31H48N2O8
Molecular Weight576.73 g/mol
Exact Mass576.34
IUPAC Name[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1cc(NC(=O)OC2CCC3(C)C(CC(=O)N4CCC(C)CC4)C(O)CCC3C2(C)CO)cc(OC)c1OC
InChIInChI=1S/C31H48N2O8/c1-19-10-13-33(14-11-19)27(36)17-21-22(35)7-8-25-30(21,2)12-9-26(31(25,3)18-34)41-29(37)32-20-15-23(38-4)28(40-6)24(16-20)39-5/h15-16,19,21-22,25-26,34-35H,7-14,17-18H2,1-6H3,(H,32,37)
InChIKeyUYJOSLMCNWGIST-UHFFFAOYSA-N
XLogP4.46
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate with MolForge

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Related Compounds

[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 11884895
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3-fluorophenyl)carbamate
CID 3876276
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 44716870
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
CID 11884902
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884781
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 11884792
[(1R,2S,4aS,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methylphenyl)carbamate
CID 162813208
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
CID 3404455
[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-ethylcarbamate
CID 11884700
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 44716914
[(1R,2R,4aR,5S,6R)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
CID 44716905
[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propylcarbamate
CID 11884804

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate (CID 3872045) is [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate is COc1cc(NC(=O)OC2CCC3(C)C(CC(=O)N4CCC(C)CC4)C(O)CCC3C2(C)CO)cc(OC)c1OC.
What is the InChIKey of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is UYJOSLMCNWGIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O8/c1-19-10-13-33(14-11-19)27(36)17-21-22(35)7-8-25-30(21,2)12-9-26(31(25,3)18-34)41-29(37)32-20-15-23(38-4)28(40-6)24(16-20)39-5/h15-16,19,21-22,25-26,34-35H,7-14,17-18H2,1-6H3,(H,32,37).
What are the key properties of [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate?
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 576.73 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 3872045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).