methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate

C26H33NO6 — CID 67170000

IUPACmethyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)CCCC(O)CC1
InChIInChI=1S/C26H33NO6/c1-18-6-4-7-19(16-18)12-15-33-23-17-20(9-10-22(23)31-2)24(29)27-26(25(30)32-3)13-5-8-21(28)11-14-26/h4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1-3H3,(H,27,29)
InChIKeyDSJHEFVZTTWTQS-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.59
Rot. Bonds8

About methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate

methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate (PubChem CID 67170000) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
PubChem CID67170000
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Namemethyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)CCCC(O)CC1
InChIInChI=1S/C26H33NO6/c1-18-6-4-7-19(16-18)12-15-33-23-17-20(9-10-22(23)31-2)24(29)27-26(25(30)32-3)13-5-8-21(28)11-14-26/h4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1-3H3,(H,27,29)
InChIKeyDSJHEFVZTTWTQS-UHFFFAOYSA-N
XLogP3.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylidenecyclohexane-1-carboxylate
CID 67170182
ethyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 67168969
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
3-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]bicyclo[3.2.1]octane-3-carboxylic acid
CID 171353944
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 67076689
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
CID 129147431
1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate (CID 67170000) is methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(OCCc3cccc(C)c3)c2)CCCC(O)CC1.
What is the InChIKey of methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate?
The InChIKey is DSJHEFVZTTWTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-18-6-4-7-19(16-18)12-15-33-23-17-20(9-10-22(23)31-2)24(29)27-26(25(30)32-3)13-5-8-21(28)11-14-26/h4,6-7,9-10,16-17,21,28H,5,8,11-15H2,1-3H3,(H,27,29).
What are the key properties of methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate?
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 67170000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).