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

C31H34N2O7 — CID 98400975

IUPACmethyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccc(C(=O)OC)cc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C31H34N2O7/c1-37-27-6-4-5-26(19-27)28(40-21-22-7-9-24(10-8-22)30(35)38-2)20-32-15-17-33(18-16-32)29(34)23-11-13-25(14-12-23)31(36)39-3/h4-14,19,28H,15-18,20-21H2,1-3H3/t28-/m0/s1
InChIKeyYJGXYXVIXCNFQO-NDEPHWFRSA-N
MW546.62 g/mol
LogP3.98
Rot. Bonds10

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

methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 98400975) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
PubChem CID98400975
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Namemethyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccc(C(=O)OC)cc3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C31H34N2O7/c1-37-27-6-4-5-26(19-27)28(40-21-22-7-9-24(10-8-22)30(35)38-2)20-32-15-17-33(18-16-32)29(34)23-11-13-25(14-12-23)31(36)39-3/h4-14,19,28H,15-18,20-21H2,1-3H3/t28-/m0/s1
InChIKeyYJGXYXVIXCNFQO-NDEPHWFRSA-N
XLogP3.98
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
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
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092397
methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137
methyl 4-[[(1R)-1-(3-methoxyphenyl)-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92771904
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
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 98400975) is methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccc(C(=O)OC)cc3)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The InChIKey is YJGXYXVIXCNFQO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-37-27-6-4-5-26(19-27)28(40-21-22-7-9-24(10-8-22)30(35)38-2)20-32-15-17-33(18-16-32)29(34)23-11-13-25(14-12-23)31(36)39-3/h4-14,19,28H,15-18,20-21H2,1-3H3/t28-/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 546.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 98400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).