4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

C32H40ClN3O6 — CID 71585811

IUPAC4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H40ClN3O6/c1-4-27(24-10-12-26(33)13-11-24)35(20-22-5-8-25(9-6-22)31(38)39)21-23-7-14-28(29(19-23)41-3)42-18-17-36-30(37)15-16-34(2)32(36)40/h7,10-16,19,22,25,27H,4-6,8-9,17-18,20-21H2,1-3H3,(H,38,39)
InChIKeySCORSTNQVHXZQO-UHFFFAOYSA-N
MW598.14 g/mol
LogP5.13
Rot. Bonds13

About 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 71585811) has the molecular formula C32H40ClN3O6 and a molecular weight of 598.14 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID71585811
Molecular FormulaC32H40ClN3O6
Molecular Weight598.14 g/mol
Exact Mass597.26
IUPAC Name4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)CC1CCC(C(=O)O)CC1
InChIInChI=1S/C32H40ClN3O6/c1-4-27(24-10-12-26(33)13-11-24)35(20-22-5-8-25(9-6-22)31(38)39)21-23-7-14-28(29(19-23)41-3)42-18-17-36-30(37)15-16-34(2)32(36)40/h7,10-16,19,22,25,27H,4-6,8-9,17-18,20-21H2,1-3H3,(H,38,39)
InChIKeySCORSTNQVHXZQO-UHFFFAOYSA-N
XLogP5.13
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-(4-chlorophenyl)propyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123869285
3-[2-[4-[[[1-(4-chlorophenyl)-3-oxobutyl]-(3,3,3-trifluoropropyl)amino]methyl]-2-methoxyphenoxy]ethyl]-1-methylpyrimidine-2,4-dione
CID 123888273
4-[[1-(4-chlorophenyl)propyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118010074
4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 71585196
3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 131635768
4-[[1-(4-chlorophenyl)ethyl-[[4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123404235
cis-(1S,3S)-3-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71586396
1-[2-[4-[[[(1S)-1-(4-chlorophenyl)propyl]-[[(1S)-2,2-dimethylcyclopropyl]methyl]amino]methyl]-2-methoxyphenoxy]ethyl]pyrrolidine-2,5-dione
CID 122471789
3-(4-chlorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]-2-methylpropanoic acid
CID 72549597
3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 123321575
3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 90014569
4-[[[(1S)-1-(4-chlorophenyl)ethyl]-[[4-[3-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)propyl]-3-methoxyphenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 123781183

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 71585811) is 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC(c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)CC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SCORSTNQVHXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O6/c1-4-27(24-10-12-26(33)13-11-24)35(20-22-5-8-25(9-6-22)31(38)39)21-23-7-14-28(29(19-23)41-3)42-18-17-36-30(37)15-16-34(2)32(36)40/h7,10-16,19,22,25,27H,4-6,8-9,17-18,20-21H2,1-3H3,(H,38,39).
What are the key properties of 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 598.14 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)propyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71585811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).