3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C29H36N2O4 — CID 146314437

IUPAC3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(C)(C)C#N)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C29H36N2O4/c1-29(2,19-30)26-10-9-23(34-3)16-27(26)31-13-11-20(12-14-31)18-35-24-6-4-5-22(15-24)25(17-28(32)33)21-7-8-21/h4-6,9-10,15-16,20-21,25H,7-8,11-14,17-18H2,1-3H3,(H,32,33)
InChIKeyZMSGRMDMVMPCEY-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.76
Rot. Bonds10

About 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 146314437) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID146314437
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(C)(C)C#N)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C29H36N2O4/c1-29(2,19-30)26-10-9-23(34-3)16-27(26)31-13-11-20(12-14-31)18-35-24-6-4-5-22(15-24)25(17-28(32)33)21-7-8-21/h4-6,9-10,15-16,20-21,25H,7-8,11-14,17-18H2,1-3H3,(H,32,33)
InChIKeyZMSGRMDMVMPCEY-UHFFFAOYSA-N
XLogP5.76
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
(3S)-3-[3-[[1-[2-(3-cyanophenyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314289
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314428
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146328758
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456
3-[3-[[1-[2-(3-cyclohexylpropanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 159111590
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314499
3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 146314437) is 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(C(C)(C)C#N)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is ZMSGRMDMVMPCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-29(2,19-30)26-10-9-23(34-3)16-27(26)31-13-11-20(12-14-31)18-35-24-6-4-5-22(15-24)25(17-28(32)33)21-7-8-21/h4-6,9-10,15-16,20-21,25H,7-8,11-14,17-18H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 476.62 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 146314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).