3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid

C25H40N2O6 — CID 54760928

IUPAC3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOc1cccc(C2(O)CC(OC(=O)NCC(CC(=O)O)CC(C)C)CCC2CN(C)C)c1
InChIInChI=1S/C25H40N2O6/c1-17(2)11-18(12-23(28)29)15-26-24(30)33-22-10-9-20(16-27(3)4)25(31,14-22)19-7-6-8-21(13-19)32-5/h6-8,13,17-18,20,22,31H,9-12,14-16H2,1-5H3,(H,26,30)(H,28,29)
InChIKeyHZWOGBAGJVECFM-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.48
Rot. Bonds11

About 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid

3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 54760928) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID54760928
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCOc1cccc(C2(O)CC(OC(=O)NCC(CC(=O)O)CC(C)C)CCC2CN(C)C)c1
InChIInChI=1S/C25H40N2O6/c1-17(2)11-18(12-23(28)29)15-26-24(30)33-22-10-9-20(16-27(3)4)25(31,14-22)19-7-6-8-21(13-19)32-5/h6-8,13,17-18,20,22,31H,9-12,14-16H2,1-5H3,(H,26,30)(H,28,29)
InChIKeyHZWOGBAGJVECFM-UHFFFAOYSA-N
XLogP3.48
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 67146992
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
3-[(dimethylamino)methyl]-2-(3-methoxyphenyl)bicyclo[4.2.0]octan-2-ol
CID 123593533
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
CID 25175364
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(1S,2R,3R,5R)-2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)bicyclo[3.2.1]octan-3-ol
CID 149029383
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid (CID 54760928) is 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid is COc1cccc(C2(O)CC(OC(=O)NCC(CC(=O)O)CC(C)C)CCC2CN(C)C)c1.
What is the InChIKey of 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is HZWOGBAGJVECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-17(2)11-18(12-23(28)29)15-26-24(30)33-22-10-9-20(16-27(3)4)25(31,14-22)19-7-6-8-21(13-19)32-5/h6-8,13,17-18,20,22,31H,9-12,14-16H2,1-5H3,(H,26,30)(H,28,29).
What are the key properties of 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid?
3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 464.60 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 54760928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).