methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate

C32H36N2O5 — CID 92771904

IUPACmethyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C32H36N2O5/c1-37-27-10-6-9-26(19-27)30(39-22-23-11-13-25(14-12-23)32(36)38-2)21-33-15-17-34(18-16-33)31(35)29-20-28(29)24-7-4-3-5-8-24/h3-14,19,28-30H,15-18,20-22H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyIAYSYWHMMXGSMO-JBOQNHBVSA-N
MW528.65 g/mol
LogP4.69
Rot. Bonds10

About methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 92771904) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID92771904
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Namemethyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C32H36N2O5/c1-37-27-10-6-9-26(19-27)30(39-22-23-11-13-25(14-12-23)32(36)38-2)21-33-15-17-34(18-16-33)31(35)29-20-28(29)24-7-4-3-5-8-24/h3-14,19,28-30H,15-18,20-22H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyIAYSYWHMMXGSMO-JBOQNHBVSA-N
XLogP4.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091196
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092397
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
cyclohexyl-[4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92760960
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091192

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate (CID 92771904) is methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is IAYSYWHMMXGSMO-JBOQNHBVSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-37-27-10-6-9-26(19-27)30(39-22-23-11-13-25(14-12-23)32(36)38-2)21-33-15-17-34(18-16-33)31(35)29-20-28(29)24-7-4-3-5-8-24/h3-14,19,28-30H,15-18,20-22H2,1-2H3/t28-,29+,30-/m0/s1.
What are the key properties of methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 528.65 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 92771904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).